5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

C31H34ClFN4O2 — CID 66700923

About 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 66700923) has the molecular formula C31H34ClFN4O2 and a molecular weight of 549.09 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
• PubChem CID: 66700923
• Molecular Formula: C31H34ClFN4O2
• Molecular Weight: 549.09 g/mol
• Exact Mass: 548.24
• IUPAC Name: 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
• SMILES: O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc[nH]5)CC4)CC3)cc21)c1cc(Cl)ccc1F
• InChI: InChI=1S/C31H34ClFN4O2/c32-23-6-7-27(33)26(19-23)29(38)35-28-8-5-21-3-4-22(18-25(21)28)30(39)37-16-11-31(12-17-37)9-14-36(15-10-31)20-24-2-1-13-34-24/h1-4,6-7,13,18-19,28,34H,5,8-12,14-17,20H2,(H,35,38)
• InChIKey: YHHNCIIMNABBQI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.09
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?

The IUPAC name of 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 66700923) is 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

What is the SMILES notation for 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?

The canonical SMILES for 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc[nH]5)CC4)CC3)cc21)c1cc(Cl)ccc1F.

What is the InChIKey of 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?

The InChIKey is YHHNCIIMNABBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN4O2/c32-23-6-7-27(33)26(19-23)29(38)35-28-8-5-21-3-4-22(18-25(21)28)30(39)37-16-11-31(12-17-37)9-14-36(15-10-31)20-24-2-1-13-34-24/h1-4,6-7,13,18-19,28,34H,5,8-12,14-17,20H2,(H,35,38).

What are the key properties of 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?

5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 549.09 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-N-[6-[9-(1H-pyrrol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 66700923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).