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

C26H20ClF2N5OS — CID 136774250

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

(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136774250) has the molecular formula C26H20ClF2N5OS and a molecular weight of 524.00 g/mol. Its IUPAC name is (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136774250
• Molecular Formula: C26H20ClF2N5OS
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.10
• IUPAC Name: (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2nc(SCc3c(F)cccc3Cl)nc2N1
• InChI: InChI=1S/C26H20ClF2N5OS/c1-15-22(24(35)31-18-6-3-2-4-7-18)23(16-10-12-17(28)13-11-16)34-25(30-15)32-26(33-34)36-14-19-20(27)8-5-9-21(19)29/h2-13,23H,14H2,1H3,(H,31,35)(H,30,32,33)/t23-/m0/s1
• InChIKey: BDORVGVZKVDMBM-QHCPKHFHSA-N
• XLogP: 6.43
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	6.43
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]-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136774250) is (7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-N-phenyl-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]-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

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

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

The InChIKey is BDORVGVZKVDMBM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H20ClF2N5OS/c1-15-22(24(35)31-18-6-3-2-4-7-18)23(16-10-12-17(28)13-11-16)34-25(30-15)32-26(33-34)36-14-19-20(27)8-5-9-21(19)29/h2-13,23H,14H2,1H3,(H,31,35)(H,30,32,33)/t23-/m0/s1.

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

(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 524.00 g/mol, XLogP of 6.43, 6 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]-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136774250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).