(5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H20BrF3N4OS — CID 1126747

IUPAC(5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F
InChIInChI=1S/C18H20BrF3N4OS/c19-14-15(17(27)23-10-5-2-1-3-6-10)25-26-13(18(20,21)22)9-11(24-16(14)26)12-7-4-8-28-12/h4,7-8,10-11,13,24H,1-3,5-6,9H2,(H,23,27)/t11-,13-/m0/s1
InChIKeyVABLPEKIDHQYBJ-AAEUAGOBSA-N
MW477.35 g/mol
LogP5.43
Rot. Bonds3

About (5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1126747) has the molecular formula C18H20BrF3N4OS and a molecular weight of 477.35 g/mol. Its IUPAC name is (5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1126747
Molecular FormulaC18H20BrF3N4OS
Molecular Weight477.35 g/mol
Exact Mass476.05
IUPAC Name(5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F
InChIInChI=1S/C18H20BrF3N4OS/c19-14-15(17(27)23-10-5-2-1-3-6-10)25-26-13(18(20,21)22)9-11(24-16(14)26)12-7-4-8-28-12/h4,7-8,10-11,13,24H,1-3,5-6,9H2,(H,23,27)/t11-,13-/m0/s1
InChIKeyVABLPEKIDHQYBJ-AAEUAGOBSA-N
XLogP5.43
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-tert-butyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884323
3-bromo-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3789212
(5R,7S)-3-bromo-N-(2-phenylethyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126786
3-bromo-N-(3,4-dimethylphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4637427
3-bromo-5-thiophen-2-yl-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884768
(5S,7S)-3-bromo-N-naphthalen-1-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126752
[(5R,7S)-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 1126776
(5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1012992
N,N-dibenzyl-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2883864
(4-benzhydrylpiperazin-1-yl)-[(5R,7R)-3-bromo-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 136748146
3-bromo-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3915576
[(5S,7S)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone
CID 1012851

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1126747) is (5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NC1CCCCC1)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F.
What is the InChIKey of (5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is VABLPEKIDHQYBJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H20BrF3N4OS/c19-14-15(17(27)23-10-5-2-1-3-6-10)25-26-13(18(20,21)22)9-11(24-16(14)26)12-7-4-8-28-12/h4,7-8,10-11,13,24H,1-3,5-6,9H2,(H,23,27)/t11-,13-/m0/s1.
What are the key properties of (5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 477.35 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-bromo-N-cyclohexyl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1126747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).