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

C32H41FN6O4S — CID 25207125

IUPAC(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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(O)C1
InChIInChI=1S/C32H41FN6O4S/c1-32(2,3)12-17-38-29(42)25(44-30(38)22-6-4-7-23(33)27(22)37-16-11-21(40)19-37)18-26(41)36-14-9-20(10-15-36)39-24-8-5-13-34-28(24)35-31(39)43/h4-8,13,20-21,25,30,40H,9-12,14-19H2,1-3H3,(H,34,35,43)/t21?,25-,30?/m0/s1
InChIKeyFDEGUKNMKSZQMM-NRFUFCHMSA-N
MW624.78 g/mol
LogP4.07
Rot. Bonds7

About (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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 25207125) has the molecular formula C32H41FN6O4S and a molecular weight of 624.78 g/mol. Its IUPAC name is (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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 CID25207125
Molecular FormulaC32H41FN6O4S
Molecular Weight624.78 g/mol
Exact Mass624.29
IUPAC Name(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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(O)C1
InChIInChI=1S/C32H41FN6O4S/c1-32(2,3)12-17-38-29(42)25(44-30(38)22-6-4-7-23(33)27(22)37-16-11-21(40)19-37)18-26(41)36-14-9-20(10-15-36)39-24-8-5-13-34-28(24)35-31(39)43/h4-8,13,20-21,25,30,40H,9-12,14-19H2,1-3H3,(H,34,35,43)/t21?,25-,30?/m0/s1
InChIKeyFDEGUKNMKSZQMM-NRFUFCHMSA-N
XLogP4.07
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.78
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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 25207125) is (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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(O)C1.
What is the InChIKey of (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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 FDEGUKNMKSZQMM-NRFUFCHMSA-N. The full InChI is InChI=1S/C32H41FN6O4S/c1-32(2,3)12-17-38-29(42)25(44-30(38)22-6-4-7-23(33)27(22)37-16-11-21(40)19-37)18-26(41)36-14-9-20(10-15-36)39-24-8-5-13-34-28(24)35-31(39)43/h4-8,13,20-21,25,30,40H,9-12,14-19H2,1-3H3,(H,34,35,43)/t21?,25-,30?/m0/s1.
What are the key properties of (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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 624.78 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-hydroxypyrrolidin-1-yl)phenyl]-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 25207125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).