(5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H27F3N4O2 — CID 1141178

IUPAC(5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)c1
InChIInChI=1S/C22H27F3N4O2/c1-28(15-8-4-3-5-9-15)21(30)17-13-26-29-19(22(23,24)25)12-18(27-20(17)29)14-7-6-10-16(11-14)31-2/h6-7,10-11,13,15,18-19,27H,3-5,8-9,12H2,1-2H3/t18-,19-/m0/s1
InChIKeyCRYVPNMIADEVKM-OALUTQOASA-N
MW436.48 g/mol
LogP4.96
Rot. Bonds4

About (5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1141178) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is (5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1141178
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name(5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)c1
InChIInChI=1S/C22H27F3N4O2/c1-28(15-8-4-3-5-9-15)21(30)17-13-26-29-19(22(23,24)25)12-18(27-20(17)29)14-7-6-10-16(11-14)31-2/h6-7,10-11,13,15,18-19,27H,3-5,8-9,12H2,1-2H3/t18-,19-/m0/s1
InChIKeyCRYVPNMIADEVKM-OALUTQOASA-N
XLogP4.96
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141175
(5R,7R)-N-cyclohexyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141071
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135795081
(5R,7R)-N-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141061
[(5R,7R)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 1141011
2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 161410231
(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141112
(5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141230
(5S,7R)-5-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137027584
(5R,7S)-5-(3-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141256
(5S,7S)-N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140952
(5S,7R)-5-(3-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141263

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1141178) is (5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)c1.
What is the InChIKey of (5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CRYVPNMIADEVKM-OALUTQOASA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-28(15-8-4-3-5-9-15)21(30)17-13-26-29-19(22(23,24)25)12-18(27-20(17)29)14-7-6-10-16(11-14)31-2/h6-7,10-11,13,15,18-19,27H,3-5,8-9,12H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-cyclohexyl-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1141178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).