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

C18H15FN6O — CID 2324768

IUPAC(6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2ncnn2[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccn1
InChIInChI=1S/C18H15FN6O/c1-11-15(17(26)24-14-4-2-3-9-20-14)16(12-5-7-13(19)8-6-12)25-18(23-11)21-10-22-25/h2-10,15-16H,1H2,(H,20,24,26)(H,21,22,23)/t15-,16+/m1/s1
InChIKeyNXIDTRKVJMCCRN-CVEARBPZSA-N
MW350.36 g/mol
LogP2.60
Rot. Bonds3

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

(6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2324768) has the molecular formula C18H15FN6O and a molecular weight of 350.36 g/mol. Its IUPAC name is (6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2324768
Molecular FormulaC18H15FN6O
Molecular Weight350.36 g/mol
Exact Mass350.13
IUPAC Name(6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESC=C1Nc2ncnn2[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccn1
InChIInChI=1S/C18H15FN6O/c1-11-15(17(26)24-14-4-2-3-9-20-14)16(12-5-7-13(19)8-6-12)25-18(23-11)21-10-22-25/h2-10,15-16H,1H2,(H,20,24,26)(H,21,22,23)/t15-,16+/m1/s1
InChIKeyNXIDTRKVJMCCRN-CVEARBPZSA-N
XLogP2.60
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-methoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4750338
(6R,7S)-N-benzyl-5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2036397
1-(5-methylidene-7-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 5166342
7-(3-bromophenyl)-5-methylidene-N-pyridin-1-ium-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4750343
(6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2142080
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
7-(2,3-dimethoxyphenyl)-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4069600
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
5-methyl-N,7-dipyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3545515
ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
CID 4109089
7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-N-pyridin-1-ium-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4070844
ethyl 5-methylidene-7-quinolin-6-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4199865

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2324768) is (6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is C=C1Nc2ncnn2[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccn1.
What is the InChIKey of (6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is NXIDTRKVJMCCRN-CVEARBPZSA-N. The full InChI is InChI=1S/C18H15FN6O/c1-11-15(17(26)24-14-4-2-3-9-20-14)16(12-5-7-13(19)8-6-12)25-18(23-11)21-10-22-25/h2-10,15-16H,1H2,(H,20,24,26)(H,21,22,23)/t15-,16+/m1/s1.
What are the key properties of (6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 350.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-(4-fluorophenyl)-5-methylidene-N-pyridin-2-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2324768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).