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

C21H21F3N4O2 — CID 137010317

IUPAC(5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(-c4ccnc(C)c4)cc3N2)cc1OC
InChIInChI=1S/C21H21F3N4O2/c1-12-8-14(6-7-25-12)16-11-20-26-15(10-19(21(22,23)24)28(20)27-16)13-4-5-17(29-2)18(9-13)30-3/h4-9,11,15,19,26H,10H2,1-3H3/t15-,19+/m1/s1
InChIKeyFQXOLHUOSIASBL-BEFAXECRSA-N
MW418.42 g/mol
LogP4.93
Rot. Bonds4

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

(5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 137010317) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID137010317
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(-c4ccnc(C)c4)cc3N2)cc1OC
InChIInChI=1S/C21H21F3N4O2/c1-12-8-14(6-7-25-12)16-11-20-26-15(10-19(21(22,23)24)28(20)27-16)13-4-5-17(29-2)18(9-13)30-3/h4-9,11,15,19,26H,10H2,1-3H3/t15-,19+/m1/s1
InChIKeyFQXOLHUOSIASBL-BEFAXECRSA-N
XLogP4.93
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]-piperazin-1-ylmethanone;dihydrochloride
CID 140622516
[1-[4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]pyrrolidin-3-yl]azanium chloride
CID 140622539
4-[[5-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175012735
3-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 137293610
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride
CID 140622499
4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-N-[(3R)-pyrrolidin-1-ium-3-yl]benzamide chloride
CID 140622547
4-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-2-fluoro-N-piperidin-4-ylbenzamide;dihydrochloride
CID 140622533
tert-butyl 2-[3-[(5S,7R)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 140622540
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852956
(5R,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135593771
N-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4608746
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853515

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 137010317) is (5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(-c4ccnc(C)c4)cc3N2)cc1OC.
What is the InChIKey of (5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is FQXOLHUOSIASBL-BEFAXECRSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12-8-14(6-7-25-12)16-11-20-26-15(10-19(21(22,23)24)28(20)27-16)13-4-5-17(29-2)18(9-13)30-3/h4-9,11,15,19,26H,10H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of (5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 418.42 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(3,4-dimethoxyphenyl)-2-(2-methyl-4-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137010317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).