4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide

C31H35N7O — CID 177353691

About 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide

4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide (PubChem CID 177353691) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide
• PubChem CID: 177353691
• Molecular Formula: C31H35N7O
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.29
• IUPAC Name: 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide
• SMILES: Cc1cc(C(=O)N(C)C)ccc1C1CCN([C@H](C)c2cc3c(-c4ccc(N)nc4C#N)ccnc3n2C)CC1
• InChI: InChI=1S/C31H35N7O/c1-19-16-22(31(39)36(3)4)6-7-23(19)21-11-14-38(15-12-21)20(2)28-17-26-24(10-13-34-30(26)37(28)5)25-8-9-29(33)35-27(25)18-32/h6-10,13,16-17,20-21H,11-12,14-15H2,1-5H3,(H2,33,35)/t20-/m1/s1
• InChIKey: NAPDBYWXDZTEQJ-HXUWFJFHSA-N
• XLogP: 5.04
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide?

The IUPAC name of 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide (CID 177353691) is 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide.

What is the SMILES notation for 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide?

The canonical SMILES for 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide is Cc1cc(C(=O)N(C)C)ccc1C1CCN([C@H](C)c2cc3c(-c4ccc(N)nc4C#N)ccnc3n2C)CC1.

What is the InChIKey of 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide?

The InChIKey is NAPDBYWXDZTEQJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35N7O/c1-19-16-22(31(39)36(3)4)6-7-23(19)21-11-14-38(15-12-21)20(2)28-17-26-24(10-13-34-30(26)37(28)5)25-8-9-29(33)35-27(25)18-32/h6-10,13,16-17,20-21H,11-12,14-15H2,1-5H3,(H2,33,35)/t20-/m1/s1.

What are the key properties of 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide?

4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide has a molecular weight of 521.67 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1R)-1-[4-(6-amino-2-cyano-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-N,N,3-trimethylbenzamide is sourced from PubChem (CID 177353691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).