(2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide

C62H66F6N12O6 — CID 157325891

IUPAC(2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C(=O)N(C)C)c5ccccc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](C(=O)N(C)C)c5ccccc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/2C31H33F3N6O3/c2*1-19-18-38(26(30(42)37(3)4)22-9-7-6-8-10-22)15-16-39(19)29(41)24-17-35-40-27(31(32,33)34)20(2)25(36-28(24)40)21-11-13-23(43-5)14-12-21/h2*6-14,17,19,26H,15-16,18H2,1-5H3/t19-,26+;19-,26-/m11/s1
InChIKeyBESGHIFKCNSRCP-JFNUPAAJSA-N
MW1189.28 g/mol
LogP9.42
Rot. Bonds12

About (2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide

(2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide (PubChem CID 157325891) has the molecular formula C62H66F6N12O6 and a molecular weight of 1189.28 g/mol. Its IUPAC name is (2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
PubChem CID157325891
Molecular FormulaC62H66F6N12O6
Molecular Weight1189.28 g/mol
Exact Mass1188.51
IUPAC Name(2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C(=O)N(C)C)c5ccccc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](C(=O)N(C)C)c5ccccc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/2C31H33F3N6O3/c2*1-19-18-38(26(30(42)37(3)4)22-9-7-6-8-10-22)15-16-39(19)29(41)24-17-35-40-27(31(32,33)34)20(2)25(36-28(24)40)21-11-13-23(43-5)14-12-21/h2*6-14,17,19,26H,15-16,18H2,1-5H3/t19-,26+;19-,26-/m11/s1
InChIKeyBESGHIFKCNSRCP-JFNUPAAJSA-N
XLogP9.42
TPSA166.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.28
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide with MolForge

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Related Compounds

3,4-dihydroisoquinolin-2(1H)-yl[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 1111155
[7-(Difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 1094062
5-(4-Methoxyphenyl)-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4917699
2-[1-[4-Amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(1-methylpyrazol-4-yl)quinazolin-4-one
CID 162674861
[7-(Difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 1094033
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1094037
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl](3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 1094049
[7-(Difluoromethyl)-5-(4-methoxyphenyl)-3-pyrazolo[1,5-a]pyrimidinyl]-(1-piperidinyl)methanone
CID 1094050
N-benzyl-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1111019
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-piperidin-1-ylmethanone
CID 1111010
[3-[4-Amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 118494399
[7-(2-Fluoro-4-pyridinyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135300278

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide (CID 157325891) is (2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide is COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C(=O)N(C)C)c5ccccc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](C(=O)N(C)C)c5ccccc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of (2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide?
The InChIKey is BESGHIFKCNSRCP-JFNUPAAJSA-N. The full InChI is InChI=1S/2C31H33F3N6O3/c2*1-19-18-38(26(30(42)37(3)4)22-9-7-6-8-10-22)15-16-39(19)29(41)24-17-35-40-27(31(32,33)34)20(2)25(36-28(24)40)21-11-13-23(43-5)14-12-21/h2*6-14,17,19,26H,15-16,18H2,1-5H3/t19-,26+;19-,26-/m11/s1.
What are the key properties of (2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide?
(2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide has a molecular weight of 1189.28 g/mol, XLogP of 9.42, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide;(2R)-2-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 157325891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).