N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide

C36H40F2N4O3 — CID 123242392

About N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide

N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide (PubChem CID 123242392) has the molecular formula C36H40F2N4O3 and a molecular weight of 614.74 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide
• PubChem CID: 123242392
• Molecular Formula: C36H40F2N4O3
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.31
• IUPAC Name: N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide
• SMILES: C=CC(F)(F)c1ccc(OC2=CC=C(C(=O)N3CCC(Cn4cc5c(C)c(C(=O)NCC6CCC6)ccc5n4)CC3)CC2)cc1
• InChI: InChI=1S/C36H40F2N4O3/c1-3-36(37,38)28-9-13-30(14-10-28)45-29-11-7-27(8-12-29)35(44)41-19-17-26(18-20-41)22-42-23-32-24(2)31(15-16-33(32)40-42)34(43)39-21-25-5-4-6-25/h3,7,9-11,13-16,23,25-26H,1,4-6,8,12,17-22H2,2H3,(H,39,43)
• InChIKey: VNWSKBVZXLPLKC-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide?

The IUPAC name of N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide (CID 123242392) is N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide.

What is the SMILES notation for N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide?

The canonical SMILES for N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide is C=CC(F)(F)c1ccc(OC2=CC=C(C(=O)N3CCC(Cn4cc5c(C)c(C(=O)NCC6CCC6)ccc5n4)CC3)CC2)cc1.

What is the InChIKey of N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide?

The InChIKey is VNWSKBVZXLPLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F2N4O3/c1-3-36(37,38)28-9-13-30(14-10-28)45-29-11-7-27(8-12-29)35(44)41-19-17-26(18-20-41)22-42-23-32-24(2)31(15-16-33(32)40-42)34(43)39-21-25-5-4-6-25/h3,7,9-11,13-16,23,25-26H,1,4-6,8,12,17-22H2,2H3,(H,39,43).

What are the key properties of N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide?

N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide has a molecular weight of 614.74 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide is sourced from PubChem (CID 123242392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).