(5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

C32H39F3N6O3S — CID 25207124

IUPAC(5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)SC1c1cccc(F)c1N1CCC(F)(F)C1
InChIInChI=1S/C32H39F3N6O3S/c1-31(2,3)11-17-40-28(43)24(45-29(40)21-6-4-7-22(33)26(21)39-16-12-32(34,35)19-39)18-25(42)38-14-9-20(10-15-38)41-23-8-5-13-36-27(23)37-30(41)44/h4-8,13,20,24,29H,9-12,14-19H2,1-3H3,(H,36,37,44)/t24-,29?/m0/s1
InChIKeyXMVUDGHIUKUVGO-CTLOQAHHSA-N
MW644.76 g/mol
LogP5.34
Rot. Bonds7

About (5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one

(5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 25207124) has the molecular formula C32H39F3N6O3S and a molecular weight of 644.76 g/mol. Its IUPAC name is (5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
PubChem CID25207124
Molecular FormulaC32H39F3N6O3S
Molecular Weight644.76 g/mol
Exact Mass644.28
IUPAC Name(5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one
SMILESCC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)SC1c1cccc(F)c1N1CCC(F)(F)C1
InChIInChI=1S/C32H39F3N6O3S/c1-31(2,3)11-17-40-28(43)24(45-29(40)21-6-4-7-22(33)26(21)39-16-12-32(34,35)19-39)18-25(42)38-14-9-20(10-15-38)41-23-8-5-13-36-27(23)37-30(41)44/h4-8,13,20,24,29H,9-12,14-19H2,1-3H3,(H,36,37,44)/t24-,29?/m0/s1
InChIKeyXMVUDGHIUKUVGO-CTLOQAHHSA-N
XLogP5.34
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one (CID 25207124) is (5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is CC(C)(C)CCN1C(=O)[C@H](CC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)SC1c1cccc(F)c1N1CCC(F)(F)C1.
What is the InChIKey of (5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
The InChIKey is XMVUDGHIUKUVGO-CTLOQAHHSA-N. The full InChI is InChI=1S/C32H39F3N6O3S/c1-31(2,3)11-17-40-28(43)24(45-29(40)21-6-4-7-22(33)26(21)39-16-12-32(34,35)19-39)18-25(42)38-14-9-20(10-15-38)41-23-8-5-13-36-27(23)37-30(41)44/h4-8,13,20,24,29H,9-12,14-19H2,1-3H3,(H,36,37,44)/t24-,29?/m0/s1.
What are the key properties of (5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one?
(5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 644.76 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[2-(3,3-difluoropyrrolidin-1-yl)-3-fluorophenyl]-3-(3,3-dimethylbutyl)-5-[2-oxo-2-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 25207124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).