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-fluorobenzamide

C34H42F3N5O4 — CID 147142948

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-fluorobenzamide

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-fluorobenzamide (PubChem CID 147142948) has the molecular formula C34H42F3N5O4 and a molecular weight of 641.74 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-fluorobenzamide.

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-fluorobenzamide
• PubChem CID: 147142948
• Molecular Formula: C34H42F3N5O4
• Molecular Weight: 641.74 g/mol
• Exact Mass: 641.32
• 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-fluorobenzamide
• SMILES: CC(C)(O)C1CCN(CCOc2cc3c(cn2)C/C(=N\C(=O)c2cccc(F)c2)N3C2CCC(C(=O)N3CC(F)(F)C3)CC2)CC1
• InChI: InChI=1S/C34H42F3N5O4/c1-33(2,45)25-10-12-40(13-11-25)14-15-46-30-18-28-24(19-38-30)17-29(39-31(43)23-4-3-5-26(35)16-23)42(28)27-8-6-22(7-9-27)32(44)41-20-34(36,37)21-41/h3-5,16,18-19,22,25,27,45H,6-15,17,20-21H2,1-2H3/b39-29+
• InChIKey: BSMGYCWVFWGQFW-YWIBTEMISA-N
• XLogP: 4.72
• 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	641.74
LogP ≤ 5	4.72
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-fluorobenzamide?

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-fluorobenzamide (CID 147142948) 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-fluorobenzamide.

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-fluorobenzamide?

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-fluorobenzamide is CC(C)(O)C1CCN(CCOc2cc3c(cn2)C/C(=N\C(=O)c2cccc(F)c2)N3C2CCC(C(=O)N3CC(F)(F)C3)CC2)CC1.

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-fluorobenzamide?

The InChIKey is BSMGYCWVFWGQFW-YWIBTEMISA-N. The full InChI is InChI=1S/C34H42F3N5O4/c1-33(2,45)25-10-12-40(13-11-25)14-15-46-30-18-28-24(19-38-30)17-29(39-31(43)23-4-3-5-26(35)16-23)42(28)27-8-6-22(7-9-27)32(44)41-20-34(36,37)21-41/h3-5,16,18-19,22,25,27,45H,6-15,17,20-21H2,1-2H3/b39-29+.

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-fluorobenzamide?

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-fluorobenzamide has a molecular weight of 641.74 g/mol, XLogP of 4.72, 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-fluorobenzamide is sourced from PubChem (CID 147142948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).