(7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H27FN6O4S — CID 136719780

About (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136719780) has the molecular formula C28H27FN6O4S and a molecular weight of 562.63 g/mol. Its IUPAC name is (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136719780
• Molecular Formula: C28H27FN6O4S
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.18
• IUPAC Name: (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc(OC)c1OC
• InChI: InChI=1S/C28H27FN6O4S/c1-16-23(26(36)32-19-9-7-11-30-14-19)24(18-12-21(37-2)25(39-4)22(13-18)38-3)35-27(31-16)33-28(34-35)40-15-17-8-5-6-10-20(17)29/h5-14,24H,15H2,1-4H3,(H,32,36)(H,31,33,34)/t24-/m0/s1
• InChIKey: AYYOUGYTAKZAOZ-DEOSSOPVSA-N
• XLogP: 5.06
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136719780) is (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc(OC)c1OC.

What is the InChIKey of (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is AYYOUGYTAKZAOZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27FN6O4S/c1-16-23(26(36)32-19-9-7-11-30-14-19)24(18-12-21(37-2)25(39-4)22(13-18)38-3)35-27(31-16)33-28(34-35)40-15-17-8-5-6-10-20(17)29/h5-14,24H,15H2,1-4H3,(H,32,36)(H,31,33,34)/t24-/m0/s1.

What are the key properties of (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 562.63 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-N-pyridin-3-yl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136719780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).