(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen

C55H60Cl3FN20O3 — CID 160619703

About (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 160619703) has the molecular formula C55H60Cl3FN20O3 and a molecular weight of 1174.58 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 160619703
• Molecular Formula: C55H60Cl3FN20O3
• Molecular Weight: 1174.58 g/mol
• Exact Mass: 1172.42
• IUPAC Name: (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: CC(C)NC(=O)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(C)C.N#CCNC(=O)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.N#CCNC(=O)[C@H]1CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H23ClN6O.C18H15ClFN7O.C18H16ClN7O.3H2/c1-10(2)16(19(27)24-11(3)4)25-15-5-6-21-18(26-15)14-9-23-17-13(14)7-12(20)8-22-17;19-10-6-11-12(8-24-15(11)23-7-10)16-25-9-13(20)17(26-16)27-5-1-2-14(27)18(28)22-4-3-21;19-11-8-12-13(10-24-16(12)23-9-11)17-21-5-3-15(25-17)26-7-1-2-14(26)18(27)22-6-4-20;;;/h5-11,16H,1-4H3,(H,22,23)(H,24,27)(H,21,25,26);6-9,14H,1-2,4-5H2,(H,22,28)(H,23,24);3,5,8-10,14H,1-2,6-7H2,(H,22,27)(H,23,24);3*1H/t16-;2*14-;;;/m111.../s1
• InChIKey: RGNWMCPOBKZSFK-XMGXHOOSSA-N
• XLogP: 9.08
• TPSA: 316.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1174.58
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 160619703) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen is CC(C)NC(=O)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(C)C.N#CCNC(=O)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.N#CCNC(=O)[C@H]1CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.[H][H].[H][H].[H][H].

What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The InChIKey is RGNWMCPOBKZSFK-XMGXHOOSSA-N. The full InChI is InChI=1S/C19H23ClN6O.C18H15ClFN7O.C18H16ClN7O.3H2/c1-10(2)16(19(27)24-11(3)4)25-15-5-6-21-18(26-15)14-9-23-17-13(14)7-12(20)8-22-17;19-10-6-11-12(8-24-15(11)23-7-10)16-25-9-13(20)17(26-16)27-5-1-2-14(27)18(28)22-4-3-21;19-11-8-12-13(10-24-16(12)23-9-11)17-21-5-3-15(25-17)26-7-1-2-14(26)18(27)22-6-4-20;;;/h5-11,16H,1-4H3,(H,22,23)(H,24,27)(H,21,25,26);6-9,14H,1-2,4-5H2,(H,22,28)(H,23,24);3,5,8-10,14H,1-2,6-7H2,(H,22,27)(H,23,24);3*1H/t16-;2*14-;;;/m111.../s1.

What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 1174.58 g/mol, XLogP of 9.08, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propan-2-ylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 160619703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).