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

C21H20F3N5O3 — CID 136718169

IUPAC(5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-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)Nc4cccnc4)c3N2)cc1OC
InChIInChI=1S/C21H20F3N5O3/c1-31-16-6-5-12(8-17(16)32-2)15-9-18(21(22,23)24)29-19(28-15)14(11-26-29)20(30)27-13-4-3-7-25-10-13/h3-8,10-11,15,18,28H,9H2,1-2H3,(H,27,30)/t15-,18-/m0/s1
InChIKeyJWRGWIDJVMEGML-YJBOKZPZSA-N
MW447.42 g/mol
LogP4.21
Rot. Bonds5

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

(5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136718169) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is (5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136718169
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name(5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-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)Nc4cccnc4)c3N2)cc1OC
InChIInChI=1S/C21H20F3N5O3/c1-31-16-6-5-12(8-17(16)32-2)15-9-18(21(22,23)24)29-19(28-15)14(11-26-29)20(30)27-13-4-3-7-25-10-13/h3-8,10-11,15,18,28H,9H2,1-2H3,(H,27,30)/t15-,18-/m0/s1
InChIKeyJWRGWIDJVMEGML-YJBOKZPZSA-N
XLogP4.21
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
5-(2-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2972594
(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)-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,7R)-N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136749093
(5S,7S)-N-(4-cyanophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136853646
(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
N-(2,3-dihydro-1H-inden-5-yl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2979338
(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-carboxylic acid
CID 1126997
(5S,7S)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135608619

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (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) is (5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-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)Nc4cccnc4)c3N2)cc1OC.
What is the InChIKey of (5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JWRGWIDJVMEGML-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-31-16-6-5-12(8-17(16)32-2)15-9-18(21(22,23)24)29-19(28-15)14(11-26-29)20(30)27-13-4-3-7-25-10-13/h3-8,10-11,15,18,28H,9H2,1-2H3,(H,27,30)/t15-,18-/m0/s1.
What are the key properties of (5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(3,4-dimethoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136718169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).