1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C27H28ClF2N5O — CID 156792260

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 156792260) has the molecular formula C27H28ClF2N5O and a molecular weight of 512.00 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 156792260
• Molecular Formula: C27H28ClF2N5O
• Molecular Weight: 512.00 g/mol
• Exact Mass: 511.20
• IUPAC Name: 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CC(n3nc(C4=CCC(F)(F)CC4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
• InChI: InChI=1S/C27H28ClF2N5O/c1-4-21(36)34-13-26(14-34)10-18(11-26)35-16(3)22(25(33-35)17-5-7-27(29,30)8-6-17)23-19-12-31-32-20(19)9-15(2)24(23)28/h4-5,9,12,18H,1,6-8,10-11,13-14H2,2-3H3,(H,31,32)
• InChIKey: PFWWEMQJLQZKRQ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.00
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 156792260) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(C4=CCC(F)(F)CC4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1.

What is the InChIKey of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

The InChIKey is PFWWEMQJLQZKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N5O/c1-4-21(36)34-13-26(14-34)10-18(11-26)35-16(3)22(25(33-35)17-5-7-27(29,30)8-6-17)23-19-12-31-32-20(19)9-15(2)24(23)28/h4-5,9,12,18H,1,6-8,10-11,13-14H2,2-3H3,(H,31,32).

What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?

1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 512.00 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(4,4-difluorocyclohexen-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156792260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).