(7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C19H15BrFN5O — CID 1184011

IUPAC(7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)n2ncnc2N1
InChIInChI=1S/C19H15BrFN5O/c1-11-16(18(27)25-15-8-6-14(21)7-9-15)17(12-2-4-13(20)5-3-12)26-19(24-11)22-10-23-26/h2-10,17H,1H3,(H,25,27)(H,22,23,24)/t17-/m0/s1
InChIKeyHKZYDNFSUPVOPZ-KRWDZBQOSA-N
MW428.27 g/mol
LogP4.11
Rot. Bonds3

About (7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1184011) has the molecular formula C19H15BrFN5O and a molecular weight of 428.27 g/mol. Its IUPAC name is (7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1184011
Molecular FormulaC19H15BrFN5O
Molecular Weight428.27 g/mol
Exact Mass427.04
IUPAC Name(7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)n2ncnc2N1
InChIInChI=1S/C19H15BrFN5O/c1-11-16(18(27)25-15-8-6-14(21)7-9-15)17(12-2-4-13(20)5-3-12)26-19(24-11)22-10-23-26/h2-10,17H,1H3,(H,25,27)(H,22,23,24)/t17-/m0/s1
InChIKeyHKZYDNFSUPVOPZ-KRWDZBQOSA-N
XLogP4.11
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-7-(4-bromophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136712923
N-(4-fluorophenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 155811313
N-(4-fluorophenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4686993
5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4602449
(7R)-5-methyl-7-(4-methylsulfanylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1265888
7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4068110
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578877
methyl 4-[(7S)-6-[(4-chlorophenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 2223325
(7R)-5-methyl-N-phenyl-7-[4-(trifluoromethyl)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135619456
N-(4-chlorophenyl)-7-(3,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4160592
methyl 4-[(7S)-6-[(4-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 137151709
(7R)-N-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137030543

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 1184011) is (7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(Br)cc2)n2ncnc2N1.
What is the InChIKey of (7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HKZYDNFSUPVOPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15BrFN5O/c1-11-16(18(27)25-15-8-6-14(21)7-9-15)17(12-2-4-13(20)5-3-12)26-19(24-11)22-10-23-26/h2-10,17H,1H3,(H,25,27)(H,22,23,24)/t17-/m0/s1.
What are the key properties of (7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 428.27 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-bromophenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1184011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).