4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide

C76H77Cl4F4N23O5 — CID 159002489

IUPAC4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide
SMILESCC(C)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NC1CC1.CC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NC1CC1.O=C(NC1CC1)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)C1(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCOCC1
InChIInChI=1S/C20H18ClF4N5O2.C19H19ClN6O.C19H21ClN6O.C18H19ClN6O/c21-11-5-12-13(8-27-16(12)26-7-11)17-28-9-14(22)15(30-17)6-19(1-3-32-4-2-19)18(31)29-10-20(23,24)25;20-11-8-13-14(10-23-17(13)22-9-11)18-21-6-5-16(25-18)26-7-1-2-15(26)19(27)24-12-3-4-12;1-10(2)16(19(27)24-12-3-4-12)25-15-5-6-21-18(26-15)14-9-23-17-13(14)7-11(20)8-22-17;1-18(2,17(26)23-11-3-4-11)25-14-5-6-20-16(24-14)13-9-22-15-12(13)7-10(19)8-21-15/h5,7-9H,1-4,6,10H2,(H,26,27)(H,29,31);5-6,8-10,12,15H,1-4,7H2,(H,22,23)(H,24,27);5-10,12,16H,3-4H2,1-2H3,(H,22,23)(H,24,27)(H,21,25,26);5-9,11H,3-4H2,1-2H3,(H,21,22)(H,23,26)(H,20,24,25)/t;15-;16-;/m.11./s1
InChIKeyJRMUREZSSLWSMR-OYXPBOLWSA-N
MW1610.41 g/mol
LogP13.28
Rot. Bonds20

About 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide

4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide (PubChem CID 159002489) has the molecular formula C76H77Cl4F4N23O5 and a molecular weight of 1610.41 g/mol. Its IUPAC name is 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide
PubChem CID159002489
Molecular FormulaC76H77Cl4F4N23O5
Molecular Weight1610.41 g/mol
Exact Mass1607.52
IUPAC Name4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide
SMILESCC(C)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NC1CC1.CC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NC1CC1.O=C(NC1CC1)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)C1(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCOCC1
InChIInChI=1S/C20H18ClF4N5O2.C19H19ClN6O.C19H21ClN6O.C18H19ClN6O/c21-11-5-12-13(8-27-16(12)26-7-11)17-28-9-14(22)15(30-17)6-19(1-3-32-4-2-19)18(31)29-10-20(23,24)25;20-11-8-13-14(10-23-17(13)22-9-11)18-21-6-5-16(25-18)26-7-1-2-15(26)19(27)24-12-3-4-12;1-10(2)16(19(27)24-12-3-4-12)25-15-5-6-21-18(26-15)14-9-23-17-13(14)7-11(20)8-22-17;1-18(2,17(26)23-11-3-4-11)25-14-5-6-20-16(24-14)13-9-22-15-12(13)7-10(19)8-21-15/h5,7-9H,1-4,6,10H2,(H,26,27)(H,29,31);5-6,8-10,12,15H,1-4,7H2,(H,22,23)(H,24,27);5-10,12,16H,3-4H2,1-2H3,(H,22,23)(H,24,27)(H,21,25,26);5-9,11H,3-4H2,1-2H3,(H,21,22)(H,23,26)(H,20,24,25)/t;15-;16-;/m.11./s1
InChIKeyJRMUREZSSLWSMR-OYXPBOLWSA-N
XLogP13.28
TPSA370.77 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001610.41
LogP ≤ 513.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide (CID 159002489) is 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide is CC(C)(Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NC1CC1.CC(C)[C@@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NC1CC1.O=C(NC1CC1)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(NCC(F)(F)F)C1(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCOCC1.
What is the InChIKey of 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide?
The InChIKey is JRMUREZSSLWSMR-OYXPBOLWSA-N. The full InChI is InChI=1S/C20H18ClF4N5O2.C19H19ClN6O.C19H21ClN6O.C18H19ClN6O/c21-11-5-12-13(8-27-16(12)26-7-11)17-28-9-14(22)15(30-17)6-19(1-3-32-4-2-19)18(31)29-10-20(23,24)25;20-11-8-13-14(10-23-17(13)22-9-11)18-21-6-5-16(25-18)26-7-1-2-15(26)19(27)24-12-3-4-12;1-10(2)16(19(27)24-12-3-4-12)25-15-5-6-21-18(26-15)14-9-23-17-13(14)7-11(20)8-22-17;1-18(2,17(26)23-11-3-4-11)25-14-5-6-20-16(24-14)13-9-22-15-12(13)7-10(19)8-21-15/h5,7-9H,1-4,6,10H2,(H,26,27)(H,29,31);5-6,8-10,12,15H,1-4,7H2,(H,22,23)(H,24,27);5-10,12,16H,3-4H2,1-2H3,(H,22,23)(H,24,27)(H,21,25,26);5-9,11H,3-4H2,1-2H3,(H,21,22)(H,23,26)(H,20,24,25)/t;15-;16-;/m.11./s1.
What are the key properties of 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide?
4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide has a molecular weight of 1610.41 g/mol, XLogP of 13.28, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-3-methylbutanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-cyclopropyl-2-methylpropanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-cyclopropylpyrrolidine-2-carboxamide is sourced from PubChem (CID 159002489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).