(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H18BrClF3N5OS — CID 136718808

IUPAC(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C23H18BrClF3N5OS/c24-12-7-5-11(6-8-12)15-9-17(23(26,27)28)33-20(30-15)18(25)19(32-33)21(34)31-22-14(10-29)13-3-1-2-4-16(13)35-22/h5-8,15,17,30H,1-4,9H2,(H,31,34)/t15-,17+/m0/s1
InChIKeyOODAWVXUHZKNGA-DOTOQJQBSA-N
MW584.85 g/mol
LogP7.02
Rot. Bonds3

About (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136718808) has the molecular formula C23H18BrClF3N5OS and a molecular weight of 584.85 g/mol. Its IUPAC name is (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID136718808
Molecular FormulaC23H18BrClF3N5OS
Molecular Weight584.85 g/mol
Exact Mass583.01
IUPAC Name(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESN#Cc1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)sc2c1CCCC2
InChIInChI=1S/C23H18BrClF3N5OS/c24-12-7-5-11(6-8-12)15-9-17(23(26,27)28)33-20(30-15)18(25)19(32-33)21(34)31-22-14(10-29)13-3-1-2-4-16(13)35-22/h5-8,15,17,30H,1-4,9H2,(H,31,34)/t15-,17+/m0/s1
InChIKeyOODAWVXUHZKNGA-DOTOQJQBSA-N
XLogP7.02
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

ethyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5064906
propan-2-yl 2-[[(5S,7S)-3-chloro-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 136718820
(5S,7R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718734
(5R,7R)-3-bromo-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136748086
(5R,7R)-5-(4-bromophenyl)-N-[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136748102
(5S,7S)-3-bromo-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136873348
(5S,7R)-N-benzyl-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1018794
(5R,7S)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136718816
5-(4-bromophenyl)-3-chloro-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3798830
5-(4-bromophenyl)-3-chloro-N-(4-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4178744
(5R,7R)-5-(4-bromophenyl)-N-[(2S)-butan-2-yl]-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994711
[(5S,7R)-5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1127632

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136718808) is (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is N#Cc1c(NC(=O)c2nn3c(c2Cl)N[C@H](c2ccc(Br)cc2)C[C@@H]3C(F)(F)F)sc2c1CCCC2.
What is the InChIKey of (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is OODAWVXUHZKNGA-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H18BrClF3N5OS/c24-12-7-5-11(6-8-12)15-9-17(23(26,27)28)33-20(30-15)18(25)19(32-33)21(34)31-22-14(10-29)13-3-1-2-4-16(13)35-22/h5-8,15,17,30H,1-4,9H2,(H,31,34)/t15-,17+/m0/s1.
What are the key properties of (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 584.85 g/mol, XLogP of 7.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-bromophenyl)-3-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136718808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).