(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide

C29H29FN4O2S — CID 157315991

IUPAC(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)nccc2s1)c1ccccc1
InChIInChI=1S/C29H29FN4O2S/c1-3-18(2)27(35)32-25(19-8-5-4-6-9-19)29(36)34-17-7-10-22(34)28-33-26-23(37-28)15-16-31-24(26)20-11-13-21(30)14-12-20/h4-6,8-9,11-16,18,22,25H,3,7,10,17H2,1-2H3,(H,32,35)/t18-,22+,25+/m1/s1
InChIKeyOKEISPULTBIWPU-MOADCYBESA-N
MW516.64 g/mol
LogP6.06
Rot. Bonds7

About (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide

(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide (PubChem CID 157315991) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide
PubChem CID157315991
Molecular FormulaC29H29FN4O2S
Molecular Weight516.64 g/mol
Exact Mass516.20
IUPAC Name(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)nccc2s1)c1ccccc1
InChIInChI=1S/C29H29FN4O2S/c1-3-18(2)27(35)32-25(19-8-5-4-6-9-19)29(36)34-17-7-10-22(34)28-33-26-23(37-28)15-16-31-24(26)20-11-13-21(30)14-12-20/h4-6,8-9,11-16,18,22,25H,3,7,10,17H2,1-2H3,(H,32,35)/t18-,22+,25+/m1/s1
InChIKeyOKEISPULTBIWPU-MOADCYBESA-N
XLogP6.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide (CID 157315991) is (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)nccc2s1)c1ccccc1.
What is the InChIKey of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide?
The InChIKey is OKEISPULTBIWPU-MOADCYBESA-N. The full InChI is InChI=1S/C29H29FN4O2S/c1-3-18(2)27(35)32-25(19-8-5-4-6-9-19)29(36)34-17-7-10-22(34)28-33-26-23(37-28)15-16-31-24(26)20-11-13-21(30)14-12-20/h4-6,8-9,11-16,18,22,25H,3,7,10,17H2,1-2H3,(H,32,35)/t18-,22+,25+/m1/s1.
What are the key properties of (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide?
(2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide has a molecular weight of 516.64 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-2-[(2S)-2-[4-(4-fluorophenyl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-methylbutanamide is sourced from PubChem (CID 157315991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).