(5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H17F5N4O2 — CID 1141230

IUPAC(5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-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)Nc4ccc(F)cc4F)c3N2)c1
InChIInChI=1S/C21H17F5N4O2/c1-32-13-4-2-3-11(7-13)17-9-18(21(24,25)26)30-19(28-17)14(10-27-30)20(31)29-16-6-5-12(22)8-15(16)23/h2-8,10,17-18,28H,9H2,1H3,(H,29,31)/t17-,18-/m1/s1
InChIKeyDFKJWTZKSFNLQF-QZTJIDSGSA-N
MW452.38 g/mol
LogP5.08
Rot. Bonds4

About (5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1141230) has the molecular formula C21H17F5N4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is (5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1141230
Molecular FormulaC21H17F5N4O2
Molecular Weight452.38 g/mol
Exact Mass452.13
IUPAC Name(5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-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)Nc4ccc(F)cc4F)c3N2)c1
InChIInChI=1S/C21H17F5N4O2/c1-32-13-4-2-3-11(7-13)17-9-18(21(24,25)26)30-19(28-17)14(10-27-30)20(31)29-16-6-5-12(22)8-15(16)23/h2-8,10,17-18,28H,9H2,1H3,(H,29,31)/t17-,18-/m1/s1
InChIKeyDFKJWTZKSFNLQF-QZTJIDSGSA-N
XLogP5.08
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7R)-N-(2,4-difluorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136843359
(5R,7R)-N-(2,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141061
5-(3-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3143683
(5R,7S)-N-(2-ethylphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140964
(5S,7S)-N-(4-chlorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140952
(5R,7R)-N-(3-chloro-2-methylphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1140980
(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,7R)-5-(3-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141263
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 997008
(5S,7S)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135795081
(5R,7R)-N-cyclohexyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141071
(5S,7S)-N-[3-[(1R)-1-hydroxyethyl]phenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136818088

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1141230) is (5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-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)Nc4ccc(F)cc4F)c3N2)c1.
What is the InChIKey of (5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DFKJWTZKSFNLQF-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H17F5N4O2/c1-32-13-4-2-3-11(7-13)17-9-18(21(24,25)26)30-19(28-17)14(10-27-30)20(31)29-16-6-5-12(22)8-15(16)23/h2-8,10,17-18,28H,9H2,1H3,(H,29,31)/t17-,18-/m1/s1.
What are the key properties of (5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 452.38 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1141230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).