2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide

C34H38F3N7O3S — CID 68671919

IUPAC2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide
SMILESCc1csc(C2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)nc(N(C)C)n2)n1
InChIInChI=1S/C34H38F3N7O3S/c1-21-20-48-31(39-21)28-13-8-14-44(28)32(47)27-17-26(41-33(42-27)43(2)3)30(46)40-25(16-22-9-5-4-6-10-22)29(45)19-38-18-23-11-7-12-24(15-23)34(35,36)37/h4-7,9-12,15,17,20,25,28-29,38,45H,8,13-14,16,18-19H2,1-3H3,(H,40,46)/t25-,28?,29+/m0/s1
InChIKeyNGZNXZZNSQXQJD-NMECVTBRSA-N
MW681.79 g/mol
LogP4.80
Rot. Bonds12

About 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide

2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide (PubChem CID 68671919) has the molecular formula C34H38F3N7O3S and a molecular weight of 681.79 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide
PubChem CID68671919
Molecular FormulaC34H38F3N7O3S
Molecular Weight681.79 g/mol
Exact Mass681.27
IUPAC Name2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide
SMILESCc1csc(C2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)nc(N(C)C)n2)n1
InChIInChI=1S/C34H38F3N7O3S/c1-21-20-48-31(39-21)28-13-8-14-44(28)32(47)27-17-26(41-33(42-27)43(2)3)30(46)40-25(16-22-9-5-4-6-10-22)29(45)19-38-18-23-11-7-12-24(15-23)34(35,36)37/h4-7,9-12,15,17,20,25,28-29,38,45H,8,13-14,16,18-19H2,1-3H3,(H,40,46)/t25-,28?,29+/m0/s1
InChIKeyNGZNXZZNSQXQJD-NMECVTBRSA-N
XLogP4.80
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.79
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide (CID 68671919) is 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide is Cc1csc(C2CCCN2C(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)nc(N(C)C)n2)n1.
What is the InChIKey of 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide?
The InChIKey is NGZNXZZNSQXQJD-NMECVTBRSA-N. The full InChI is InChI=1S/C34H38F3N7O3S/c1-21-20-48-31(39-21)28-13-8-14-44(28)32(47)27-17-26(41-33(42-27)43(2)3)30(46)40-25(16-22-9-5-4-6-10-22)29(45)19-38-18-23-11-7-12-24(15-23)34(35,36)37/h4-7,9-12,15,17,20,25,28-29,38,45H,8,13-14,16,18-19H2,1-3H3,(H,40,46)/t25-,28?,29+/m0/s1.
What are the key properties of 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide?
2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide has a molecular weight of 681.79 g/mol, XLogP of 4.80, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-6-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 68671919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).