(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-fluoropyrrolidin-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

C32H40F2N6O3S — CID 25206970

IUPAC(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-fluoropyrrolidin-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(F)C1
InChIInChI=1S/C32H40F2N6O3S/c1-32(2,3)12-17-39-29(42)25(44-30(39)22-6-4-7-23(34)27(22)38-14-9-20(33)19-38)18-26(41)37-15-10-21(11-16-37)40-24-8-5-13-35-28(24)36-31(40)43/h4-8,13,20-21,25,30H,9-12,14-19H2,1-3H3,(H,35,36,43)/t20?,25-,30?/m0/s1
InChIKeyCVEDIVMHHUDAPA-URTLEEMISA-N
MW626.77 g/mol
LogP5.04
Rot. Bonds7

About (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-fluoropyrrolidin-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-fluoropyrrolidin-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 25206970) has the molecular formula C32H40F2N6O3S and a molecular weight of 626.77 g/mol. Its IUPAC name is (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-fluoropyrrolidin-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-fluoropyrrolidin-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 CID25206970
Molecular FormulaC32H40F2N6O3S
Molecular Weight626.77 g/mol
Exact Mass626.29
IUPAC Name(5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-fluoropyrrolidin-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(F)C1
InChIInChI=1S/C32H40F2N6O3S/c1-32(2,3)12-17-39-29(42)25(44-30(39)22-6-4-7-23(34)27(22)38-14-9-20(33)19-38)18-26(41)37-15-10-21(11-16-37)40-24-8-5-13-35-28(24)36-31(40)43/h4-8,13,20-21,25,30H,9-12,14-19H2,1-3H3,(H,35,36,43)/t20?,25-,30?/m0/s1
InChIKeyCVEDIVMHHUDAPA-URTLEEMISA-N
XLogP5.04
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-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 25206970) is (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-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(F)C1.
What is the InChIKey of (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-fluoropyrrolidin-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 CVEDIVMHHUDAPA-URTLEEMISA-N. The full InChI is InChI=1S/C32H40F2N6O3S/c1-32(2,3)12-17-39-29(42)25(44-30(39)22-6-4-7-23(34)27(22)38-14-9-20(33)19-38)18-26(41)37-15-10-21(11-16-37)40-24-8-5-13-35-28(24)36-31(40)43/h4-8,13,20-21,25,30H,9-12,14-19H2,1-3H3,(H,35,36,43)/t20?,25-,30?/m0/s1.
What are the key properties of (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-fluoropyrrolidin-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-fluoropyrrolidin-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 626.77 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3,3-dimethylbutyl)-2-[3-fluoro-2-(3-fluoropyrrolidin-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 25206970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).