(5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C14H13BrF3N5O — CID 1093974

IUPAC(5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3ccc(Br)cc3F)nc2N1
InChIInChI=1S/C14H13BrF3N5O/c1-6-4-10(11(17)18)23-14(19-6)21-12(22-23)13(24)20-9-3-2-7(15)5-8(9)16/h2-3,5-6,10-11H,4H2,1H3,(H,20,24)(H,19,21,22)/t6-,10-/m1/s1
InChIKeyDJGWYQLWAJGNDL-LHLIQPBNSA-N
MW404.19 g/mol
LogP3.44
Rot. Bonds3

About (5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1093974) has the molecular formula C14H13BrF3N5O and a molecular weight of 404.19 g/mol. Its IUPAC name is (5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1093974
Molecular FormulaC14H13BrF3N5O
Molecular Weight404.19 g/mol
Exact Mass403.03
IUPAC Name(5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3ccc(Br)cc3F)nc2N1
InChIInChI=1S/C14H13BrF3N5O/c1-6-4-10(11(17)18)23-14(19-6)21-12(22-23)13(24)20-9-3-2-7(15)5-8(9)16/h2-3,5-6,10-11H,4H2,1H3,(H,20,24)(H,19,21,22)/t6-,10-/m1/s1
InChIKeyDJGWYQLWAJGNDL-LHLIQPBNSA-N
XLogP3.44
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.19
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

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CID 119673458
N-(4-bromo-2-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 43532914
(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444011
N-(4-bromo-2-fluorophenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119673430
N-(4-bromo-2-fluorophenyl)-4-iodo-1-methylpyrazole-3-carboxamide
CID 19261907
N-(4-bromo-2-fluorophenyl)-2-(difluoromethyl)pyrazole-3-carboxamide
CID 3461510
N-(4-bromo-2-fluorophenyl)pyridazine-4-carboxamide
CID 112702158
(2S,4S)-N-(5-bromo-2-fluorophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620445
N-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119673449
N-(4-bromo-2-fluorophenyl)-2-(propylamino)acetamide
CID 60648489
N-(4-bromo-2-fluorophenyl)-2-piperidin-4-ylacetamide;hydrochloride
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N-(4-bromo-2-fluorophenyl)-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]propanamide
CID 19539341

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 1093974) is (5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is C[C@@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3ccc(Br)cc3F)nc2N1.
What is the InChIKey of (5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is DJGWYQLWAJGNDL-LHLIQPBNSA-N. The full InChI is InChI=1S/C14H13BrF3N5O/c1-6-4-10(11(17)18)23-14(19-6)21-12(22-23)13(24)20-9-3-2-7(15)5-8(9)16/h2-3,5-6,10-11H,4H2,1H3,(H,20,24)(H,19,21,22)/t6-,10-/m1/s1.
What are the key properties of (5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 404.19 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-(4-bromo-2-fluorophenyl)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1093974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).