(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H27ClFN5OS — CID 136914732

About (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136914732) has the molecular formula C29H27ClFN5OS and a molecular weight of 548.09 g/mol. Its IUPAC name is (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136914732
• Molecular Formula: C29H27ClFN5OS
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.16
• IUPAC Name: (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2nc(SCc3c(F)cccc3Cl)nc2N1
• InChI: InChI=1S/C29H27ClFN5OS/c1-17(2)19-12-14-20(15-13-19)26-25(27(37)33-21-8-5-4-6-9-21)18(3)32-28-34-29(35-36(26)28)38-16-22-23(30)10-7-11-24(22)31/h4-15,17,26H,16H2,1-3H3,(H,33,37)(H,32,34,35)/t26-/m0/s1
• InChIKey: LSOVIAPFNWMQMI-SANMLTNESA-N
• XLogP: 7.41
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136914732) is (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C(C)C)cc2)n2nc(SCc3c(F)cccc3Cl)nc2N1.

What is the InChIKey of (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is LSOVIAPFNWMQMI-SANMLTNESA-N. The full InChI is InChI=1S/C29H27ClFN5OS/c1-17(2)19-12-14-20(15-13-19)26-25(27(37)33-21-8-5-4-6-9-21)18(3)32-28-34-29(35-36(26)28)38-16-22-23(30)10-7-11-24(22)31/h4-15,17,26H,16H2,1-3H3,(H,33,37)(H,32,34,35)/t26-/m0/s1.

What are the key properties of (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 548.09 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136914732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).