1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C24H24ClF2N7O4S — CID 134522920

About 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134522920) has the molecular formula C24H24ClF2N7O4S and a molecular weight of 580.02 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134522920
• Molecular Formula: C24H24ClF2N7O4S
• Molecular Weight: 580.02 g/mol
• Exact Mass: 579.13
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2C(C)c2cc(F)cc(F)c2)n1
• InChI: InChI=1S/C24H24ClF2N7O4S/c1-13(15-8-17(26)10-18(27)9-15)34-23(19-6-5-7-20(30-19)37-3)31-32-24(34)33-39(35,36)14(2)21(38-4)22-28-11-16(25)12-29-22/h5-14,21H,1-4H3,(H,32,33)
• InChIKey: BTCHISYKSOFMGO-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.02
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134522920) is 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)C(C)C(OC)c3ncc(Cl)cn3)n2C(C)c2cc(F)cc(F)c2)n1.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is BTCHISYKSOFMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N7O4S/c1-13(15-8-17(26)10-18(27)9-15)34-23(19-6-5-7-20(30-19)37-3)31-32-24(34)33-39(35,36)14(2)21(38-4)22-28-11-16(25)12-29-22/h5-14,21H,1-4H3,(H,32,33).

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 580.02 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-[1-(3,5-difluorophenyl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134522920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).