N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide

C35H45F2N5O4 — CID 158484122

About N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide

N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide (PubChem CID 158484122) has the molecular formula C35H45F2N5O4 and a molecular weight of 637.77 g/mol. Its IUPAC name is N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide
• PubChem CID: 158484122
• Molecular Formula: C35H45F2N5O4
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.34
• IUPAC Name: N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)/N=C2\Cc3cnc(OCCN4CCC(C(C)(C)O)CC4)cc3N2C2CCC(C(=O)N3CC(F)(F)C3)CC2)c1
• InChI: InChI=1S/C35H45F2N5O4/c1-23-5-4-6-25(17-23)32(43)39-30-18-26-20-38-31(46-16-15-40-13-11-27(12-14-40)34(2,3)45)19-29(26)42(30)28-9-7-24(8-10-28)33(44)41-21-35(36,37)22-41/h4-6,17,19-20,24,27-28,45H,7-16,18,21-22H2,1-3H3/b39-30+
• InChIKey: GAAYRRMBMMVIJZ-DGTMVHHHSA-N
• XLogP: 4.89
• TPSA: 98.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide?

The IUPAC name of N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide (CID 158484122) is N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide.

What is the SMILES notation for N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide?

The canonical SMILES for N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide is Cc1cccc(C(=O)/N=C2\Cc3cnc(OCCN4CCC(C(C)(C)O)CC4)cc3N2C2CCC(C(=O)N3CC(F)(F)C3)CC2)c1.

What is the InChIKey of N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide?

The InChIKey is GAAYRRMBMMVIJZ-DGTMVHHHSA-N. The full InChI is InChI=1S/C35H45F2N5O4/c1-23-5-4-6-25(17-23)32(43)39-30-18-26-20-38-31(46-16-15-40-13-11-27(12-14-40)34(2,3)45)19-29(26)42(30)28-9-7-24(8-10-28)33(44)41-21-35(36,37)22-41/h4-6,17,19-20,24,27-28,45H,7-16,18,21-22H2,1-3H3/b39-30+.

What are the key properties of N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide?

N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide has a molecular weight of 637.77 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-methylbenzamide is sourced from PubChem (CID 158484122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).