(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C116H122F8N28O10S3 — CID 164957236

IUPAC(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN1CC(n2cc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)cn2)C1.CN1CCN(C(=O)c2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)s2)CC1.CN1CCN(Cc2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)s2)CC1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccc(CN3CCOCC3)s2)c1F
InChIInChI=1S/C30H31F2N7O3S.C30H33F2N7O2S.C29H30F2N6O3S.C27H28F2N8O2/c1-38-8-10-39(11-9-38)29(40)21-7-6-20(43-21)25-23(32)28(35-24-16-4-2-15(3-5-16)22(24)30(41)42)37-27(36-25)19-14-34-26-18(19)12-17(31)13-33-26;1-38-8-10-39(11-9-38)15-19-6-7-22(42-19)26-24(32)29(35-25-17-4-2-16(3-5-17)23(25)30(40)41)37-28(36-26)21-14-34-27-20(21)12-18(31)13-33-27;30-17-11-19-20(13-33-26(19)32-12-17)27-35-25(21-6-5-18(41-21)14-37-7-9-40-10-8-37)23(31)28(36-27)34-24-16-3-1-15(2-4-16)22(24)29(38)39;1-36-11-17(12-36)37-10-15(7-32-37)23-21(29)26(33-22-14-4-2-13(3-5-14)20(22)27(38)39)35-25(34-23)19-9-31-24-18(19)6-16(28)8-30-24/h6-7,12-16,22,24H,2-5,8-11H2,1H3,(H,33,34)(H,41,42)(H,35,36,37);6-7,12-14,16-17,23,25H,2-5,8-11,15H2,1H3,(H,33,34)(H,40,41)(H,35,36,37);5-6,11-13,15-16,22,24H,1-4,7-10,14H2,(H,32,33)(H,38,39)(H,34,35,36);6-10,13-14,17,20,22H,2-5,11-12H2,1H3,(H,30,31)(H,38,39)(H,33,34,35)/t15?,16?,22-,24-;16?,17?,23-,25-;15?,16?,22-,24-;13?,14?,20-,22-/m0000/s1
InChIKeyBIOGLRUGNOYZAL-RDKYMFFISA-N
MW2316.62 g/mol
LogP18.90
Rot. Bonds26

About (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 164957236) has the molecular formula C116H122F8N28O10S3 and a molecular weight of 2316.62 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID164957236
Molecular FormulaC116H122F8N28O10S3
Molecular Weight2316.62 g/mol
Exact Mass2314.89
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCN1CC(n2cc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)cn2)C1.CN1CCN(C(=O)c2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)s2)CC1.CN1CCN(Cc2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)s2)CC1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccc(CN3CCOCC3)s2)c1F
InChIInChI=1S/C30H31F2N7O3S.C30H33F2N7O2S.C29H30F2N6O3S.C27H28F2N8O2/c1-38-8-10-39(11-9-38)29(40)21-7-6-20(43-21)25-23(32)28(35-24-16-4-2-15(3-5-16)22(24)30(41)42)37-27(36-25)19-14-34-26-18(19)12-17(31)13-33-26;1-38-8-10-39(11-9-38)15-19-6-7-22(42-19)26-24(32)29(35-25-17-4-2-16(3-5-17)23(25)30(40)41)37-28(36-26)21-14-34-27-20(21)12-18(31)13-33-27;30-17-11-19-20(13-33-26(19)32-12-17)27-35-25(21-6-5-18(41-21)14-37-7-9-40-10-8-37)23(31)28(36-27)34-24-16-3-1-15(2-4-16)22(24)29(38)39;1-36-11-17(12-36)37-10-15(7-32-37)23-21(29)26(33-22-14-4-2-13(3-5-14)20(22)27(38)39)35-25(34-23)19-9-31-24-18(19)6-16(28)8-30-24/h6-7,12-16,22,24H,2-5,8-11H2,1H3,(H,33,34)(H,41,42)(H,35,36,37);6-7,12-14,16-17,23,25H,2-5,8-11,15H2,1H3,(H,33,34)(H,40,41)(H,35,36,37);5-6,11-13,15-16,22,24H,1-4,7-10,14H2,(H,32,33)(H,38,39)(H,34,35,36);6-10,13-14,17,20,22H,2-5,11-12H2,1H3,(H,30,31)(H,38,39)(H,33,34,35)/t15?,16?,22-,24-;16?,17?,23-,25-;15?,16?,22-,24-;13?,14?,20-,22-/m0000/s1
InChIKeyBIOGLRUGNOYZAL-RDKYMFFISA-N
XLogP18.90
TPSA478.72 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002316.62
LogP ≤ 518.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 158680187
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746848
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746727
(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 157491736
3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 159987609
3-[[6-(4-cyanophenyl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228668
3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746348
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746680
3-[[6-[1-(2-carboxypropan-2-yl)pyrazol-4-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 157477103
3-[[7-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228640
3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-phenylethynyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228669
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(4,5,6,7-tetrahydro-1-benzofuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228809

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 164957236) is (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is CN1CC(n2cc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)cn2)C1.CN1CCN(C(=O)c2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)s2)CC1.CN1CCN(Cc2ccc(-c3nc(-c4c[nH]c5ncc(F)cc45)nc(N[C@H]4C5CCC(CC5)[C@@H]4C(=O)O)c3F)s2)CC1.O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccc(CN3CCOCC3)s2)c1F.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is BIOGLRUGNOYZAL-RDKYMFFISA-N. The full InChI is InChI=1S/C30H31F2N7O3S.C30H33F2N7O2S.C29H30F2N6O3S.C27H28F2N8O2/c1-38-8-10-39(11-9-38)29(40)21-7-6-20(43-21)25-23(32)28(35-24-16-4-2-15(3-5-16)22(24)30(41)42)37-27(36-25)19-14-34-26-18(19)12-17(31)13-33-26;1-38-8-10-39(11-9-38)15-19-6-7-22(42-19)26-24(32)29(35-25-17-4-2-16(3-5-17)23(25)30(40)41)37-28(36-26)21-14-34-27-20(21)12-18(31)13-33-27;30-17-11-19-20(13-33-26(19)32-12-17)27-35-25(21-6-5-18(41-21)14-37-7-9-40-10-8-37)23(31)28(36-27)34-24-16-3-1-15(2-4-16)22(24)29(38)39;1-36-11-17(12-36)37-10-15(7-32-37)23-21(29)26(33-22-14-4-2-13(3-5-14)20(22)27(38)39)35-25(34-23)19-9-31-24-18(19)6-16(28)8-30-24/h6-7,12-16,22,24H,2-5,8-11H2,1H3,(H,33,34)(H,41,42)(H,35,36,37);6-7,12-14,16-17,23,25H,2-5,8-11,15H2,1H3,(H,33,34)(H,40,41)(H,35,36,37);5-6,11-13,15-16,22,24H,1-4,7-10,14H2,(H,32,33)(H,38,39)(H,34,35,36);6-10,13-14,17,20,22H,2-5,11-12H2,1H3,(H,30,31)(H,38,39)(H,33,34,35)/t15?,16?,22-,24-;16?,17?,23-,25-;15?,16?,22-,24-;13?,14?,20-,22-/m0000/s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 2316.62 g/mol, XLogP of 18.90, 26 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[5-(morpholin-4-ylmethyl)thiophen-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 164957236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).