N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide

C25H21ClFN7O — CID 142462903

About N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide

N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide (PubChem CID 142462903) has the molecular formula C25H21ClFN7O and a molecular weight of 489.94 g/mol. Its IUPAC name is N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide
• PubChem CID: 142462903
• Molecular Formula: C25H21ClFN7O
• Molecular Weight: 489.94 g/mol
• Exact Mass: 489.15
• IUPAC Name: N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide
• SMILES: O=C(N[C@H]1CCC[C@@H](n2cc(F)c3cnc(-c4c[nH]c5ncc(Cl)cc45)nc32)C1)c1ccccn1
• InChI: InChI=1S/C25H21ClFN7O/c26-14-8-17-18(11-30-22(17)29-10-14)23-31-12-19-20(27)13-34(24(19)33-23)16-5-3-4-15(9-16)32-25(35)21-6-1-2-7-28-21/h1-2,6-8,10-13,15-16H,3-5,9H2,(H,29,30)(H,32,35)/t15-,16+/m0/s1
• InChIKey: DZMORNLJFPBDSG-JKSUJKDBSA-N
• XLogP: 5.08
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.94
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide?

The IUPAC name of N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide (CID 142462903) is N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide is O=C(N[C@H]1CCC[C@@H](n2cc(F)c3cnc(-c4c[nH]c5ncc(Cl)cc45)nc32)C1)c1ccccn1.

What is the InChIKey of N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide?

The InChIKey is DZMORNLJFPBDSG-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H21ClFN7O/c26-14-8-17-18(11-30-22(17)29-10-14)23-31-12-19-20(27)13-34(24(19)33-23)16-5-3-4-15(9-16)32-25(35)21-6-1-2-7-28-21/h1-2,6-8,10-13,15-16H,3-5,9H2,(H,29,30)(H,32,35)/t15-,16+/m0/s1.

What are the key properties of N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide?

N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 489.94 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 142462903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).