(6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C17H13F3N6OS — CID 2328934

IUPAC(6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2nc(C(F)(F)F)nn2[C@H](c2cccs2)[C@H]1C(=O)Nc1cccnc1
InChIInChI=1S/C17H13F3N6OS/c1-9-12(14(27)23-10-4-2-6-21-8-10)13(11-5-3-7-28-11)26-16(22-9)24-15(25-26)17(18,19)20/h2-8,12-13H,1H2,(H,23,27)(H,22,24,25)/t12-,13+/m0/s1
InChIKeyBWHXJRWVENZCDB-QWHCGFSZSA-N
MW406.39 g/mol
LogP3.54
Rot. Bonds3

About (6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2328934) has the molecular formula C17H13F3N6OS and a molecular weight of 406.39 g/mol. Its IUPAC name is (6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2328934
Molecular FormulaC17H13F3N6OS
Molecular Weight406.39 g/mol
Exact Mass406.08
IUPAC Name(6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2nc(C(F)(F)F)nn2[C@H](c2cccs2)[C@H]1C(=O)Nc1cccnc1
InChIInChI=1S/C17H13F3N6OS/c1-9-12(14(27)23-10-4-2-6-21-8-10)13(11-5-3-7-28-11)26-16(22-9)24-15(25-26)17(18,19)20/h2-8,12-13H,1H2,(H,23,27)(H,22,24,25)/t12-,13+/m0/s1
InChIKeyBWHXJRWVENZCDB-QWHCGFSZSA-N
XLogP3.54
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-5-methyl-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135590876
(5R,7R)-N-pyridin-3-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1368047
(7S)-2-(2-methoxyphenyl)-5-methyl-N-pyridin-3-yl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135890329
7-(3-hydroxyphenyl)-5-methylidene-N-pyridin-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3284416
2-(4-tert-butylphenyl)-5-methyl-N-pyridin-3-yl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135823324
2-(4-chlorophenyl)-5-methyl-N-pyridin-3-yl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135847506
N-pyridin-3-yl-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511163
(7R)-2-(2-chlorophenyl)-5-methyl-N-pyridin-3-yl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 992504
2-(3,5-dimethoxyphenyl)-5-methyl-N-pyridin-3-yl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135551237
N-(4-fluorophenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4906492
(7R)-2-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135890375
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4070842

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2328934) is (6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is C=C1Nc2nc(C(F)(F)F)nn2[C@H](c2cccs2)[C@H]1C(=O)Nc1cccnc1.
What is the InChIKey of (6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BWHXJRWVENZCDB-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H13F3N6OS/c1-9-12(14(27)23-10-4-2-6-21-8-10)13(11-5-3-7-28-11)26-16(22-9)24-15(25-26)17(18,19)20/h2-8,12-13H,1H2,(H,23,27)(H,22,24,25)/t12-,13+/m0/s1.
What are the key properties of (6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 406.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-5-methylidene-N-pyridin-3-yl-7-thiophen-2-yl-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2328934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).