2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

C140H145ClF11N27O10 — CID 158753732

IUPAC2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(CC1CC2CC(Cc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C1C2)N1CCOCC1.O=C(CC1CC2CC(Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1C2)N1CCCC1.O=C(CC1CC2CC(Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1C2)N1CCCC1.O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C25H27ClFN5O2.2C25H27F2N5O.2C22H22F2N4O2.C21H20F2N4O2/c26-17-10-19-20(12-29-24(19)28-11-17)25-30-13-21(27)22(31-25)8-15-5-14-6-16(18(15)7-14)9-23(33)32-1-3-34-4-2-32;2*26-17-10-19-20(12-29-24(19)28-11-17)25-30-13-21(27)22(31-25)8-15-5-14-6-16(18(15)7-14)9-23(33)32-3-1-2-4-32;2*1-30-22(29)19-12-4-2-11(3-5-12)14(19)7-18-17(24)10-27-21(28-18)16-9-26-20-15(16)6-13(23)8-25-20;22-12-5-14-15(8-25-19(14)24-7-12)20-26-9-16(23)17(27-20)6-13-10-1-3-11(4-2-10)18(13)21(28)29/h10-16,18H,1-9H2,(H,28,29);2*10-16,18H,1-9H2,(H,28,29);2*6,8-12,14,19H,2-5,7H2,1H3,(H,25,26);5,7-11,13,18H,1-4,6H2,(H,24,25)(H,28,29)/t;;;2*11?,12?,14-,19-;10?,11?,13-,18-/m...101/s1
InChIKeyINUKQNLDBWJKHP-SWSUICHMSA-N
MW2610.31 g/mol
LogP25.41
Rot. Bonds27

About 2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate

2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 158753732) has the molecular formula C140H145ClF11N27O10 and a molecular weight of 2610.31 g/mol. Its IUPAC name is 2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Name2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID158753732
Molecular FormulaC140H145ClF11N27O10
Molecular Weight2610.31 g/mol
Exact Mass2608.12
IUPAC Name2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(CC1CC2CC(Cc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C1C2)N1CCOCC1.O=C(CC1CC2CC(Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1C2)N1CCCC1.O=C(CC1CC2CC(Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1C2)N1CCCC1.O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C25H27ClFN5O2.2C25H27F2N5O.2C22H22F2N4O2.C21H20F2N4O2/c26-17-10-19-20(12-29-24(19)28-11-17)25-30-13-21(27)22(31-25)8-15-5-14-6-16(18(15)7-14)9-23(33)32-1-3-34-4-2-32;2*26-17-10-19-20(12-29-24(19)28-11-17)25-30-13-21(27)22(31-25)8-15-5-14-6-16(18(15)7-14)9-23(33)32-3-1-2-4-32;2*1-30-22(29)19-12-4-2-11(3-5-12)14(19)7-18-17(24)10-27-21(28-18)16-9-26-20-15(16)6-13(23)8-25-20;22-12-5-14-15(8-25-19(14)24-7-12)20-26-9-16(23)17(27-20)6-13-10-1-3-11(4-2-10)18(13)21(28)29/h10-16,18H,1-9H2,(H,28,29);2*10-16,18H,1-9H2,(H,28,29);2*6,8-12,14,19H,2-5,7H2,1H3,(H,25,26);5,7-11,13,18H,1-4,6H2,(H,24,25)(H,28,29)/t;;;2*11?,12?,14-,19-;10?,11?,13-,18-/m...101/s1
InChIKeyINUKQNLDBWJKHP-SWSUICHMSA-N
XLogP25.41
TPSA486.82 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002610.31
LogP ≤ 525.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze 2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158455704
(2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxamide
CID 159059369
6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N,N-dimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 158344539
methyl (2R,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 121353584
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
methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 90161913
methyl (2R,3R)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 160729133
(2S,3S)-3-[[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 139575595
3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 160922468
2-[(1S,3R)-3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-ethynyl-3-fluoro-2-pyridinyl]methyl]cyclohexyl]-1-morpholin-4-ylethanone
CID 160692480
trans-(1S,2S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306547
(1S,2R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]cyclohexane-1,2-diol
CID 161306545

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of 2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate (CID 158753732) is 2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for 2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for 2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(CC1CC2CC(Cc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C1C2)N1CCOCC1.O=C(CC1CC2CC(Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1C2)N1CCCC1.O=C(CC1CC2CC(Cc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C1C2)N1CCCC1.O=C(O)[C@@H]1C2CCC(CC2)[C@H]1Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of 2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is INUKQNLDBWJKHP-SWSUICHMSA-N. The full InChI is InChI=1S/C25H27ClFN5O2.2C25H27F2N5O.2C22H22F2N4O2.C21H20F2N4O2/c26-17-10-19-20(12-29-24(19)28-11-17)25-30-13-21(27)22(31-25)8-15-5-14-6-16(18(15)7-14)9-23(33)32-1-3-34-4-2-32;2*26-17-10-19-20(12-29-24(19)28-11-17)25-30-13-21(27)22(31-25)8-15-5-14-6-16(18(15)7-14)9-23(33)32-3-1-2-4-32;2*1-30-22(29)19-12-4-2-11(3-5-12)14(19)7-18-17(24)10-27-21(28-18)16-9-26-20-15(16)6-13(23)8-25-20;22-12-5-14-15(8-25-19(14)24-7-12)20-26-9-16(23)17(27-20)6-13-10-1-3-11(4-2-10)18(13)21(28)29/h10-16,18H,1-9H2,(H,28,29);2*10-16,18H,1-9H2,(H,28,29);2*6,8-12,14,19H,2-5,7H2,1H3,(H,25,26);5,7-11,13,18H,1-4,6H2,(H,24,25)(H,28,29)/t;;;2*11?,12?,14-,19-;10?,11?,13-,18-/m...101/s1.
What are the key properties of 2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate?
2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 2610.31 g/mol, XLogP of 25.41, 27 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-morpholin-4-ylethanone;bis(2-[6-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-2-bicyclo[2.2.1]heptanyl]-1-pyrrolidin-1-ylethanone);(2R,3R)-3-[[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;methyl (2R,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate;methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 158753732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).