(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

C57H63F14N17O3 — CID 159444207

IUPAC(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.CC[C@@H](Nc1ccnc(-c2c[nH]c3ccc(F)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncc(F)cc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H18F4N6O.C18H14F6N6O.C18H17F4N5O.7H2/c1-20(2,19(32)28-10-21(23,24)25)31-18-12-5-3-4-6-15(12)29-17(30-18)14-9-27-16-13(14)7-11(22)8-26-16;19-9-3-10-11(6-27-14(10)26-5-9)15-25-2-1-13(29-15)30-8-17(20,21)4-12(30)16(31)28-7-18(22,23)24;1-2-13(17(28)25-9-18(20,21)22)26-15-5-6-23-16(27-15)12-8-24-14-4-3-10(19)7-11(12)14;;;;;;;/h3-9H,10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31);1-3,5-6,12H,4,7-8H2,(H,26,27)(H,28,31);3-8,13,24H,2,9H2,1H3,(H,25,28)(H,23,26,27);7*1H/t;12-;13-;;;;;;;/m.11......./s1
InChIKeyLSOGNIZIZJWPQY-QCDGJSGFSA-N
MW1300.22 g/mol
LogP12.59
Rot. Bonds15

About (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (PubChem CID 159444207) has the molecular formula C57H63F14N17O3 and a molecular weight of 1300.22 g/mol. Its IUPAC name is (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
PubChem CID159444207
Molecular FormulaC57H63F14N17O3
Molecular Weight1300.22 g/mol
Exact Mass1299.51
IUPAC Name(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.CC[C@@H](Nc1ccnc(-c2c[nH]c3ccc(F)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncc(F)cc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H18F4N6O.C18H14F6N6O.C18H17F4N5O.7H2/c1-20(2,19(32)28-10-21(23,24)25)31-18-12-5-3-4-6-15(12)29-17(30-18)14-9-27-16-13(14)7-11(22)8-26-16;19-9-3-10-11(6-27-14(10)26-5-9)15-25-2-1-13(29-15)30-8-17(20,21)4-12(30)16(31)28-7-18(22,23)24;1-2-13(17(28)25-9-18(20,21)22)26-15-5-6-23-16(27-15)12-8-24-14-4-3-10(19)7-11(12)14;;;;;;;/h3-9H,10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31);1-3,5-6,12H,4,7-8H2,(H,26,27)(H,28,31);3-8,13,24H,2,9H2,1H3,(H,25,28)(H,23,26,27);7*1H/t;12-;13-;;;;;;;/m.11......./s1
InChIKeyLSOGNIZIZJWPQY-QCDGJSGFSA-N
XLogP12.59
TPSA265.09 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001300.22
LogP ≤ 512.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen with MolForge

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Related Compounds

2-[(2R)-2-methyl-4-[2-(3-methyl-1H-indol-4-yl)-6-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]acetamide
CID 71240438
2-[(2R)-4-[6-(2,4-difluorophenyl)-2-(3-methyl-1H-indol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]acetamide
CID 71240603
2-[(2R)-4-[6-(5-fluoro-2-methylphenyl)-2-(3-methyl-1H-indol-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]acetamide
CID 71244718
(2R,8R)-6-[(3R)-1-benzylpyrrolidin-3-yl]-2-(tetrazolo[1,5-a]pyridin-6-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955289
N-[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-6-[6-[3,3-dimethyl-2-[(1E,3E,5Z)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]hexanoylamino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-6-[[(2R)-5-carbamimidamido-2-[[9-oxo-9-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]nonanoyl]amino]pentanoyl]amino]-1-oxohexan-2-yl]-N'-[(2S,3S)-1-[(3-fluoro-2-oxopropyl)amino]-3-methyl-1-oxopentan-2-yl]butanediamide
CID 168293647
US12221439, Example 1
CID 146409527
CID 137656306
CID 137656306
2-methyl-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 16116825
(2S)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 16117744
(2R)-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 16117745
(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-1-one
CID 25229715
(2S)-3-methyl-2-[(4-methylpyrimidin-2-yl)amino]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 57610945

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The IUPAC name of (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 159444207) is (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.
What is the SMILES notation for (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The canonical SMILES for (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is CC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccccc12)C(=O)NCC(F)(F)F.CC[C@@H](Nc1ccnc(-c2c[nH]c3ccc(F)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1ccnc(-c2c[nH]c3ncc(F)cc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The InChIKey is LSOGNIZIZJWPQY-QCDGJSGFSA-N. The full InChI is InChI=1S/C21H18F4N6O.C18H14F6N6O.C18H17F4N5O.7H2/c1-20(2,19(32)28-10-21(23,24)25)31-18-12-5-3-4-6-15(12)29-17(30-18)14-9-27-16-13(14)7-11(22)8-26-16;19-9-3-10-11(6-27-14(10)26-5-9)15-25-2-1-13(29-15)30-8-17(20,21)4-12(30)16(31)28-7-18(22,23)24;1-2-13(17(28)25-9-18(20,21)22)26-15-5-6-23-16(27-15)12-8-24-14-4-3-10(19)7-11(12)14;;;;;;;/h3-9H,10H2,1-2H3,(H,26,27)(H,28,32)(H,29,30,31);1-3,5-6,12H,4,7-8H2,(H,26,27)(H,28,31);3-8,13,24H,2,9H2,1H3,(H,25,28)(H,23,26,27);7*1H/t;12-;13-;;;;;;;/m.11......./s1.
What are the key properties of (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
(2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen has a molecular weight of 1300.22 g/mol, XLogP of 12.59, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,4-difluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 159444207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).