N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

C₃₂H₃₅N₇O₃ — CID 174225594

About N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (PubChem CID 174225594) has the molecular formula C₃₂H₃₅N₇O₃ and a molecular weight of 565.68 g/mol. Its IUPAC name is N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
• PubChem CID: 174225594
• Molecular Formula: C₃₂H₃₅N₇O₃
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.28
• IUPAC Name: N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
• SMILES: C=CC(=O)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)nccc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C32H35N7O3/c1-2-30(40)35-25-4-3-13-38(21-25)20-22-9-11-33-29(18-22)32(41)36-24-7-5-23(6-8-24)28-19-26-27(37-28)10-12-34-31(26)39-14-16-42-17-15-39/h2,5-12,18-19,25,37H,1,3-4,13-17,20-21H2,(H,35,40)(H,36,41)
• InChIKey: GEZQCYAFEBBGDF-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide (CID 174225594) is N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is C=CC(=O)NC1CCCN(Cc2ccnc(C(=O)Nc3ccc(-c4cc5c(N6CCOCC6)nccc5[nH]4)cc3)c2)C1.

What is the InChIKey of N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?

The InChIKey is GEZQCYAFEBBGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-2-30(40)35-25-4-3-13-38(21-25)20-22-9-11-33-29(18-22)32(41)36-24-7-5-23(6-8-24)28-19-26-27(37-28)10-12-34-31(26)39-14-16-42-17-15-39/h2,5-12,18-19,25,37H,1,3-4,13-17,20-21H2,(H,35,40)(H,36,41).

What are the key properties of N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide?

N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide has a molecular weight of 565.68 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 174225594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174225594 — identifiers, structure, computed properties (public domain)

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