1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one

C30H31ClFN7O — CID 166026454

IUPAC1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(C4=CN5CC(C)(C)N=C5C(F)=C4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C30H31ClFN7O/c1-6-23(40)38-14-30(15-38)9-19(10-30)39-17(3)24(25-20-11-33-35-22(20)7-16(2)26(25)31)27(36-39)18-8-21(32)28-34-29(4,5)13-37(28)12-18/h6-8,11-12,19H,1,9-10,13-15H2,2-5H3,(H,33,35)
InChIKeyNCERWZVKDCVKEE-UHFFFAOYSA-N
MW560.08 g/mol
LogP5.75
Rot. Bonds4

About 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-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-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (PubChem CID 166026454) has the molecular formula C30H31ClFN7O and a molecular weight of 560.08 g/mol. Its IUPAC name is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-yl)-5-methylpyrazol-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)-3-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
PubChem CID166026454
Molecular FormulaC30H31ClFN7O
Molecular Weight560.08 g/mol
Exact Mass559.23
IUPAC Name1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CC(n3nc(C4=CN5CC(C)(C)N=C5C(F)=C4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIInChI=1S/C30H31ClFN7O/c1-6-23(40)38-14-30(15-38)9-19(10-30)39-17(3)24(25-20-11-33-35-22(20)7-16(2)26(25)31)27(36-39)18-8-21(32)28-34-29(4,5)13-37(28)12-18/h6-8,11-12,19H,1,9-10,13-15H2,2-5H3,(H,33,35)
InChIKeyNCERWZVKDCVKEE-UHFFFAOYSA-N
XLogP5.75
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.08
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-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-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one (CID 166026454) is 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-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-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-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-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-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=CN5CC(C)(C)N=C5C(F)=C4)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-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one?
The InChIKey is NCERWZVKDCVKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN7O/c1-6-23(40)38-14-30(15-38)9-19(10-30)39-17(3)24(25-20-11-33-35-22(20)7-16(2)26(25)31)27(36-39)18-8-21(32)28-34-29(4,5)13-37(28)12-18/h6-8,11-12,19H,1,9-10,13-15H2,2-5H3,(H,33,35).
What are the key properties of 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-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-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one has a molecular weight of 560.08 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(5-chloro-6-methyl-1H-indazol-4-yl)-3-(8-fluoro-2,2-dimethyl-3H-imidazo[1,2-a]pyridin-6-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166026454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).