8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

C32H35FN6O3S — CID 59588413

IUPAC8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCC3CCN(c4ccc(F)cc4C#N)CC3)cccn12
InChIInChI=1S/C32H35FN6O3S/c1-20(2)14-25(18-40)36-32(42)29-28(22-9-13-43-19-22)37-30-26(4-3-10-39(29)30)31(41)35-17-21-7-11-38(12-8-21)27-6-5-24(33)15-23(27)16-34/h3-6,9-10,13,15,19-21,25,40H,7-8,11-12,14,17-18H2,1-2H3,(H,35,41)(H,36,42)/t25-/m0/s1
InChIKeyOFXVNKRVTWANCV-VWLOTQADSA-N
MW602.74 g/mol
LogP4.86
Rot. Bonds10

About 8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide

8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (PubChem CID 59588413) has the molecular formula C32H35FN6O3S and a molecular weight of 602.74 g/mol. Its IUPAC name is 8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
PubChem CID59588413
Molecular FormulaC32H35FN6O3S
Molecular Weight602.74 g/mol
Exact Mass602.25
IUPAC Name8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
SMILESCC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCC3CCN(c4ccc(F)cc4C#N)CC3)cccn12
InChIInChI=1S/C32H35FN6O3S/c1-20(2)14-25(18-40)36-32(42)29-28(22-9-13-43-19-22)37-30-26(4-3-10-39(29)30)31(41)35-17-21-7-11-38(12-8-21)27-6-5-24(33)15-23(27)16-34/h3-6,9-10,13,15,19-21,25,40H,7-8,11-12,14,17-18H2,1-2H3,(H,35,41)(H,36,42)/t25-/m0/s1
InChIKeyOFXVNKRVTWANCV-VWLOTQADSA-N
XLogP4.86
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The IUPAC name of 8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide (CID 59588413) is 8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide.
What is the SMILES notation for 8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The canonical SMILES for 8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is CC(C)C[C@@H](CO)NC(=O)c1c(-c2ccsc2)nc2c(C(=O)NCC3CCN(c4ccc(F)cc4C#N)CC3)cccn12.
What is the InChIKey of 8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
The InChIKey is OFXVNKRVTWANCV-VWLOTQADSA-N. The full InChI is InChI=1S/C32H35FN6O3S/c1-20(2)14-25(18-40)36-32(42)29-28(22-9-13-43-19-22)37-30-26(4-3-10-39(29)30)31(41)35-17-21-7-11-38(12-8-21)27-6-5-24(33)15-23(27)16-34/h3-6,9-10,13,15,19-21,25,40H,7-8,11-12,14,17-18H2,1-2H3,(H,35,41)(H,36,42)/t25-/m0/s1.
What are the key properties of 8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide?
8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide has a molecular weight of 602.74 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methyl]-3-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide is sourced from PubChem (CID 59588413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).