1-[4-[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]piperidin-1-yl]prop-2-en-1-one

C29H31ClFN7O — CID 156512494

IUPAC1-[4-[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]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(C3=CN4CC(C)(C)N=C4C(F)=C3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C29H31ClFN7O/c1-6-23(39)36-9-7-19(8-10-36)38-17(3)24(25-20-13-32-34-22(20)11-16(2)26(25)30)27(35-38)18-12-21(31)28-33-29(4,5)15-37(28)14-18/h6,11-14,19H,1,7-10,15H2,2-5H3,(H,32,34)
InChIKeyAZNTUEKDQZBJQT-UHFFFAOYSA-N
MW548.07 g/mol
LogP5.75
Rot. Bonds4

About 1-[4-[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]piperidin-1-yl]prop-2-en-1-one

1-[4-[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]piperidin-1-yl]prop-2-en-1-one (PubChem CID 156512494) has the molecular formula C29H31ClFN7O and a molecular weight of 548.07 g/mol. Its IUPAC name is 1-[4-[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]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[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]piperidin-1-yl]prop-2-en-1-one
PubChem CID156512494
Molecular FormulaC29H31ClFN7O
Molecular Weight548.07 g/mol
Exact Mass547.23
IUPAC Name1-[4-[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]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2nc(C3=CN4CC(C)(C)N=C4C(F)=C3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1
InChIInChI=1S/C29H31ClFN7O/c1-6-23(39)36-9-7-19(8-10-36)38-17(3)24(25-20-13-32-34-22(20)11-16(2)26(25)30)27(35-38)18-12-21(31)28-33-29(4,5)15-37(28)14-18/h6,11-14,19H,1,7-10,15H2,2-5H3,(H,32,34)
InChIKeyAZNTUEKDQZBJQT-UHFFFAOYSA-N
XLogP5.75
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.07
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-[4-[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]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[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]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[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]piperidin-1-yl]prop-2-en-1-one (CID 156512494) is 1-[4-[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]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[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]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[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]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2nc(C3=CN4CC(C)(C)N=C4C(F)=C3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1.
What is the InChIKey of 1-[4-[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]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is AZNTUEKDQZBJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN7O/c1-6-23(39)36-9-7-19(8-10-36)38-17(3)24(25-20-13-32-34-22(20)11-16(2)26(25)30)27(35-38)18-12-21(31)28-33-29(4,5)15-37(28)14-18/h6,11-14,19H,1,7-10,15H2,2-5H3,(H,32,34).
What are the key properties of 1-[4-[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]piperidin-1-yl]prop-2-en-1-one?
1-[4-[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]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 548.07 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-[4-[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]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156512494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).