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

C59H64F10N18O3 — CID 157156534

IUPAC(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncccc23)nc2ccccc12)C(=O)NCC(F)(F)F.C[C@]1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncccc23)n1.C[C@]1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H19F3N6O.C19H18F4N6O.C19H19F3N6O.4H2/c1-20(2,19(31)27-11-21(22,23)24)30-18-13-6-3-4-8-15(13)28-17(29-18)14-10-26-16-12(14)7-5-9-25-16;1-18(17(30)27-10-19(21,22)23)5-3-7-29(18)16-13(20)9-26-15(28-16)12-8-25-14-11(12)4-2-6-24-14;1-18(17(29)26-11-19(20,21)22)6-3-9-28(18)14-5-8-24-16(27-14)13-10-25-15-12(13)4-2-7-23-15;;;;/h3-10H,11H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30);2,4,6,8-9H,3,5,7,10H2,1H3,(H,24,25)(H,27,30);2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,23,25)(H,26,29);4*1H/t;2*18-;;;;/m.11..../s1
InChIKeyALWJCLPBPXBTQZ-JHNDSRRJSA-N
MW1263.26 g/mol
LogP11.28
Rot. Bonds13

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

(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (PubChem CID 157156534) has the molecular formula C59H64F10N18O3 and a molecular weight of 1263.26 g/mol. Its IUPAC name is (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
PubChem CID157156534
Molecular FormulaC59H64F10N18O3
Molecular Weight1263.26 g/mol
Exact Mass1262.52
IUPAC Name(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncccc23)nc2ccccc12)C(=O)NCC(F)(F)F.C[C@]1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncccc23)n1.C[C@]1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H19F3N6O.C19H18F4N6O.C19H19F3N6O.4H2/c1-20(2,19(31)27-11-21(22,23)24)30-18-13-6-3-4-8-15(13)28-17(29-18)14-10-26-16-12(14)7-5-9-25-16;1-18(17(30)27-10-19(21,22)23)5-3-7-29(18)16-13(20)9-26-15(28-16)12-8-25-14-11(12)4-2-6-24-14;1-18(17(29)26-11-19(20,21)22)6-3-9-28(18)14-5-8-24-16(27-14)13-10-25-15-12(13)4-2-7-23-15;;;;/h3-10H,11H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30);2,4,6,8-9H,3,5,7,10H2,1H3,(H,24,25)(H,27,30);2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,23,25)(H,26,29);4*1H/t;2*18-;;;;/m.11..../s1
InChIKeyALWJCLPBPXBTQZ-JHNDSRRJSA-N
XLogP11.28
TPSA269.19 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001263.26
LogP ≤ 511.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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

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Related Compounds

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
2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 58896892
(2S)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 58897013
(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 58897030
2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 59422120
2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 59422276
(2R)-2-[[2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 70826858
2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-[[2-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]acetyl]-pyridin-3-ylamino]-N-methyl-N-phenylacetamide
CID 87278395
2,3-bis[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-N-methyl-N-phenyl-N'-pyridin-3-ylbutanediamide
CID 87278396
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The IUPAC name of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 157156534) is (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.
What is the SMILES notation for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The canonical SMILES for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is CC(C)(Nc1nc(-c2c[nH]c3ncccc23)nc2ccccc12)C(=O)NCC(F)(F)F.C[C@]1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncccc23)n1.C[C@]1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncccc23)ncc1F.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
The InChIKey is ALWJCLPBPXBTQZ-JHNDSRRJSA-N. The full InChI is InChI=1S/C21H19F3N6O.C19H18F4N6O.C19H19F3N6O.4H2/c1-20(2,19(31)27-11-21(22,23)24)30-18-13-6-3-4-8-15(13)28-17(29-18)14-10-26-16-12(14)7-5-9-25-16;1-18(17(30)27-10-19(21,22)23)5-3-7-29(18)16-13(20)9-26-15(28-16)12-8-25-14-11(12)4-2-6-24-14;1-18(17(29)26-11-19(20,21)22)6-3-9-28(18)14-5-8-24-16(27-14)13-10-25-15-12(13)4-2-7-23-15;;;;/h3-10H,11H2,1-2H3,(H,25,26)(H,27,31)(H,28,29,30);2,4,6,8-9H,3,5,7,10H2,1H3,(H,24,25)(H,27,30);2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,23,25)(H,26,29);4*1H/t;2*18-;;;;/m.11..../s1.
What are the key properties of (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?
(2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen has a molecular weight of 1263.26 g/mol, XLogP of 11.28, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 157156534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).