N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide

C33H34F3N5O3S — CID 25252951

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cncc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C33H34F3N5O3S/c1-21-20-45-31(39-21)28-11-6-12-41(28)32(44)25-15-24(17-38-18-25)30(43)40-27(14-22-7-3-2-4-8-22)29(42)19-37-16-23-9-5-10-26(13-23)33(34,35)36/h2-5,7-10,13,15,17-18,20,27-29,37,42H,6,11-12,14,16,19H2,1H3,(H,40,43)/t27-,28+,29+/m0/s1
InChIKeyKGVPSHALKQLSDE-ZGIBFIJWSA-N
MW637.73 g/mol
LogP5.33
Rot. Bonds11

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 25252951) has the molecular formula C33H34F3N5O3S and a molecular weight of 637.73 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID25252951
Molecular FormulaC33H34F3N5O3S
Molecular Weight637.73 g/mol
Exact Mass637.23
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cncc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C33H34F3N5O3S/c1-21-20-45-31(39-21)28-11-6-12-41(28)32(44)25-15-24(17-38-18-25)30(43)40-27(14-22-7-3-2-4-8-22)29(42)19-37-16-23-9-5-10-26(13-23)33(34,35)36/h2-5,7-10,13,15,17-18,20,27-29,37,42H,6,11-12,14,16,19H2,1H3,(H,40,43)/t27-,28+,29+/m0/s1
InChIKeyKGVPSHALKQLSDE-ZGIBFIJWSA-N
XLogP5.33
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide 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 N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide (CID 25252951) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide is Cc1csc([C@H]2CCCN2C(=O)c2cncc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is KGVPSHALKQLSDE-ZGIBFIJWSA-N. The full InChI is InChI=1S/C33H34F3N5O3S/c1-21-20-45-31(39-21)28-11-6-12-41(28)32(44)25-15-24(17-38-18-25)30(43)40-27(14-22-7-3-2-4-8-22)29(42)19-37-16-23-9-5-10-26(13-23)33(34,35)36/h2-5,7-10,13,15,17-18,20,27-29,37,42H,6,11-12,14,16,19H2,1H3,(H,40,43)/t27-,28+,29+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 637.73 g/mol, XLogP of 5.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 25252951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).