1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C27H25ClF2N6O — CID 156501385

IUPAC1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4cccnc4C)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C(F)F)C2)C1
InChIInChI=1S/C27H25ClF2N6O/c1-4-20(37)35-12-27(13-35)9-16(10-27)36-25(26(29)30)22(24(34-36)17-6-5-7-31-15(17)3)21-18-11-32-33-19(18)8-14(2)23(21)28/h4-8,11,16,26H,1,9-10,12-13H2,2-3H3,(H,32,33)
InChIKeyOJXYQPGEYBPMPT-UHFFFAOYSA-N
MW522.99 g/mol
LogP6.05
Rot. Bonds5

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-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)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 156501385) has the molecular formula C27H25ClF2N6O and a molecular weight of 522.99 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID156501385
Molecular FormulaC27H25ClF2N6O
Molecular Weight522.99 g/mol
Exact Mass522.17
IUPAC Name1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(-c4cccnc4C)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C(F)F)C2)C1
InChIInChI=1S/C27H25ClF2N6O/c1-4-20(37)35-12-27(13-35)9-16(10-27)36-25(26(29)30)22(24(34-36)17-6-5-7-31-15(17)3)21-18-11-32-33-19(18)8-14(2)23(21)28/h4-8,11,16,26H,1,9-10,12-13H2,2-3H3,(H,32,33)
InChIKeyOJXYQPGEYBPMPT-UHFFFAOYSA-N
XLogP6.05
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.99
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-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)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 156501385) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-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)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-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)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CC(n3nc(-c4cccnc4C)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C(F)F)C2)C1.
What is the InChIKey of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is OJXYQPGEYBPMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6O/c1-4-20(37)35-12-27(13-35)9-16(10-27)36-25(26(29)30)22(24(34-36)17-6-5-7-31-15(17)3)21-18-11-32-33-19(18)8-14(2)23(21)28/h4-8,11,16,26H,1,9-10,12-13H2,2-3H3,(H,32,33).
What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-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)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 522.99 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-5-(difluoromethyl)-3-(2-methyl-3-pyridinyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156501385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).