(5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H19ClF3N5O3 — CID 1257239

IUPAC(5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cn4)c3N2)cc1OC
InChIInChI=1S/C21H19ClF3N5O3/c1-32-15-5-3-11(7-16(15)33-2)14-8-17(21(23,24)25)30-19(28-14)13(10-27-30)20(31)29-18-6-4-12(22)9-26-18/h3-7,9-10,14,17,28H,8H2,1-2H3,(H,26,29,31)/t14-,17-/m0/s1
InChIKeyKRYAIWJUFRCVLO-YOEHRIQHSA-N
MW481.86 g/mol
LogP4.86
Rot. Bonds5

About (5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 1257239) has the molecular formula C21H19ClF3N5O3 and a molecular weight of 481.86 g/mol. Its IUPAC name is (5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID1257239
Molecular FormulaC21H19ClF3N5O3
Molecular Weight481.86 g/mol
Exact Mass481.11
IUPAC Name(5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cn4)c3N2)cc1OC
InChIInChI=1S/C21H19ClF3N5O3/c1-32-15-5-3-11(7-16(15)33-2)14-8-17(21(23,24)25)30-19(28-14)13(10-27-30)20(31)29-18-6-4-12(22)9-26-18/h3-7,9-10,14,17,28H,8H2,1-2H3,(H,26,29,31)/t14-,17-/m0/s1
InChIKeyKRYAIWJUFRCVLO-YOEHRIQHSA-N
XLogP4.86
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.86
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,7R)-N-(3-chloro-4-methoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853629
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853679
(5S,7R)-N-cyclopentyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127044
(5R,7S)-N-cyclopentyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127041
(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1126997
(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 1126996
(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135608619
5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 3332999
(5R,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135608618
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853666
(5S,7R)-5-(3,4-dimethoxyphenyl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136919773
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136718169

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 1257239) is (5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(Cl)cn4)c3N2)cc1OC.
What is the InChIKey of (5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KRYAIWJUFRCVLO-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H19ClF3N5O3/c1-32-15-5-3-11(7-16(15)33-2)14-8-17(21(23,24)25)30-19(28-14)13(10-27-30)20(31)29-18-6-4-12(22)9-26-18/h3-7,9-10,14,17,28H,8H2,1-2H3,(H,26,29,31)/t14-,17-/m0/s1.
What are the key properties of (5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 481.86 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(5-chloro-2-pyridinyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 1257239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).