1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone

C41H39F3N4O2S — CID 142728576

IUPAC1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone
SMILESCCc1nc2ccc(C3CCN(C(=O)Cc4ccc(C)c(C)c4F)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)c(CO)s2)c(C)c1F
InChIInChI=1S/C41H39F3N4O2S/c1-5-33-40(32-14-13-31(25(4)38(32)44)41-46-39(34(22-49)51-41)27-8-11-30(42)12-9-27)48-21-29(10-15-35(48)45-33)26-16-18-47(19-17-26)36(50)20-28-7-6-23(2)24(3)37(28)43/h6-15,21,26,49H,5,16-20,22H2,1-4H3
InChIKeyDSIDCCSGYNQNNQ-UHFFFAOYSA-N
MW708.85 g/mol
LogP9.14
Rot. Bonds8

About 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone

1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone (PubChem CID 142728576) has the molecular formula C41H39F3N4O2S and a molecular weight of 708.85 g/mol. Its IUPAC name is 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone
PubChem CID142728576
Molecular FormulaC41H39F3N4O2S
Molecular Weight708.85 g/mol
Exact Mass708.27
IUPAC Name1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone
SMILESCCc1nc2ccc(C3CCN(C(=O)Cc4ccc(C)c(C)c4F)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)c(CO)s2)c(C)c1F
InChIInChI=1S/C41H39F3N4O2S/c1-5-33-40(32-14-13-31(25(4)38(32)44)41-46-39(34(22-49)51-41)27-8-11-30(42)12-9-27)48-21-29(10-15-35(48)45-33)26-16-18-47(19-17-26)36(50)20-28-7-6-23(2)24(3)37(28)43/h6-15,21,26,49H,5,16-20,22H2,1-4H3
InChIKeyDSIDCCSGYNQNNQ-UHFFFAOYSA-N
XLogP9.14
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone (CID 142728576) is 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone is CCc1nc2ccc(C3CCN(C(=O)Cc4ccc(C)c(C)c4F)CC3)cn2c1-c1ccc(-c2nc(-c3ccc(F)cc3)c(CO)s2)c(C)c1F.
What is the InChIKey of 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone?
The InChIKey is DSIDCCSGYNQNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N4O2S/c1-5-33-40(32-14-13-31(25(4)38(32)44)41-46-39(34(22-49)51-41)27-8-11-30(42)12-9-27)48-21-29(10-15-35(48)45-33)26-16-18-47(19-17-26)36(50)20-28-7-6-23(2)24(3)37(28)43/h6-15,21,26,49H,5,16-20,22H2,1-4H3.
What are the key properties of 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone?
1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone has a molecular weight of 708.85 g/mol, XLogP of 9.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-ethyl-3-[2-fluoro-4-[4-(4-fluorophenyl)-5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methylphenyl]imidazo[1,2-a]pyridin-6-yl]piperidin-1-yl]-2-(2-fluoro-3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 142728576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).