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

C30H28FN5O2S — CID 136810951

IUPAC(7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2F)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1
InChIInChI=1S/C30H28FN5O2S/c1-17-9-12-21(13-10-17)25(37)16-39-30-34-29-32-20(4)26(28(38)33-24-14-11-18(2)15-19(24)3)27(36(29)35-30)22-7-5-6-8-23(22)31/h5-15,27H,16H2,1-4H3,(H,33,38)(H,32,34,35)/t27-/m1/s1
InChIKeyMHQDYRPWUNTWPG-HHHXNRCGSA-N
MW541.65 g/mol
LogP6.25
Rot. Bonds7

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

(7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136810951) has the molecular formula C30H28FN5O2S and a molecular weight of 541.65 g/mol. Its IUPAC name is (7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136810951
Molecular FormulaC30H28FN5O2S
Molecular Weight541.65 g/mol
Exact Mass541.19
IUPAC Name(7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2F)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1
InChIInChI=1S/C30H28FN5O2S/c1-17-9-12-21(13-10-17)25(37)16-39-30-34-29-32-20(4)26(28(38)33-24-14-11-18(2)15-19(24)3)27(36(29)35-30)22-7-5-6-8-23(22)31/h5-15,27H,16H2,1-4H3,(H,33,38)(H,32,34,35)/t27-/m1/s1
InChIKeyMHQDYRPWUNTWPG-HHHXNRCGSA-N
XLogP6.25
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437029
5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437021
(7R)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136810931
N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807323
(7S)-7-[2-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878254
(7R)-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136810933
7-(4-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135876680
(7S)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762450
2-butylsulfanyl-7-(2-fluorophenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694020
2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663370
7-(2-fluorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656525
N-(2,4-dimethylphenyl)-7-(4-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792697

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136810951) is (7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccccc2F)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1.
What is the InChIKey of (7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MHQDYRPWUNTWPG-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H28FN5O2S/c1-17-9-12-21(13-10-17)25(37)16-39-30-34-29-32-20(4)26(28(38)33-24-14-11-18(2)15-19(24)3)27(36(29)35-30)22-7-5-6-8-23(22)31/h5-15,27H,16H2,1-4H3,(H,33,38)(H,32,34,35)/t27-/m1/s1.
What are the key properties of (7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2,4-dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136810951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).