N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C36H42F2N6O3S — CID 25253113

IUPACN-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(F)F)c3)cc(N(C)C)c2)n1
InChIInChI=1S/C36H42F2N6O3S/c1-23-22-48-34(41-23)31-11-8-12-44(31)35(47)27-15-26(16-29(17-27)43(3)4)33(46)42-30(14-24-9-6-5-7-10-24)32(45)21-40-19-25-13-28(20-39-18-25)36(2,37)38/h5-7,9-10,13,15-18,20,22,30-32,40,45H,8,11-12,14,19,21H2,1-4H3,(H,42,46)/t30-,31+,32+/m0/s1
InChIKeyNNVLLEFZEONDNY-DCMFLLSESA-N
MW676.83 g/mol
LogP5.49
Rot. Bonds13

About N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 25253113) has the molecular formula C36H42F2N6O3S and a molecular weight of 676.83 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
PubChem CID25253113
Molecular FormulaC36H42F2N6O3S
Molecular Weight676.83 g/mol
Exact Mass676.30
IUPAC NameN-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(F)F)c3)cc(N(C)C)c2)n1
InChIInChI=1S/C36H42F2N6O3S/c1-23-22-48-34(41-23)31-11-8-12-44(31)35(47)27-15-26(16-29(17-27)43(3)4)33(46)42-30(14-24-9-6-5-7-10-24)32(45)21-40-19-25-13-28(20-39-18-25)36(2,37)38/h5-7,9-10,13,15-18,20,22,30-32,40,45H,8,11-12,14,19,21H2,1-4H3,(H,42,46)/t30-,31+,32+/m0/s1
InChIKeyNNVLLEFZEONDNY-DCMFLLSESA-N
XLogP5.49
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide 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)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The IUPAC name of N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 25253113) is N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The canonical SMILES for N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc([C@H]2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)(F)F)c3)cc(N(C)C)c2)n1.
What is the InChIKey of N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
The InChIKey is NNVLLEFZEONDNY-DCMFLLSESA-N. The full InChI is InChI=1S/C36H42F2N6O3S/c1-23-22-48-34(41-23)31-11-8-12-44(31)35(47)27-15-26(16-29(17-27)43(3)4)33(46)42-30(14-24-9-6-5-7-10-24)32(45)21-40-19-25-13-28(20-39-18-25)36(2,37)38/h5-7,9-10,13,15-18,20,22,30-32,40,45H,8,11-12,14,19,21H2,1-4H3,(H,42,46)/t30-,31+,32+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide?
N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 676.83 g/mol, XLogP of 5.49, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[5-(1,1-difluoroethyl)-3-pyridinyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-(dimethylamino)-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 25253113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).