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

C21H20F3N5O2 — CID 136906216

IUPAC(5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3ccccn3)c2N1
InChIInChI=1S/C21H20F3N5O2/c1-31-17-8-3-2-7-14(17)16-10-18(21(22,23)24)29-19(28-16)15(12-27-29)20(30)26-11-13-6-4-5-9-25-13/h2-9,12,16,18,28H,10-11H2,1H3,(H,26,30)/t16-,18+/m1/s1
InChIKeyXQQPPTYTLWMPJX-AEFFLSMTSA-N
MW431.42 g/mol
LogP3.88
Rot. Bonds5

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

(5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136906216) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is (5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136906216
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name(5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3ccccn3)c2N1
InChIInChI=1S/C21H20F3N5O2/c1-31-17-8-3-2-7-14(17)16-10-18(21(22,23)24)29-19(28-16)15(12-27-29)20(30)26-11-13-6-4-5-9-25-13/h2-9,12,16,18,28H,10-11H2,1H3,(H,26,30)/t16-,18+/m1/s1
InChIKeyXQQPPTYTLWMPJX-AEFFLSMTSA-N
XLogP3.88
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,7S)-5-(furan-2-yl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136762133
5-(2-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2972594
(5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935869
(5R,7R)-5-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135935721
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013245
(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
(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
(5R,7S)-5-(3-methoxyphenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141112
(5S,7R)-5-(3,4-dimethoxyphenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 993762
(5S,7R)-N-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141022
(5S,7S)-N-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141019

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136906216) is (5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3ccccn3)c2N1.
What is the InChIKey of (5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XQQPPTYTLWMPJX-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-31-17-8-3-2-7-14(17)16-10-18(21(22,23)24)29-19(28-16)15(12-27-29)20(30)26-11-13-6-4-5-9-25-13/h2-9,12,16,18,28H,10-11H2,1H3,(H,26,30)/t16-,18+/m1/s1.
What are the key properties of (5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(2-methoxyphenyl)-N-(pyridin-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136906216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).