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

C19H22ClF2N7O5S — CID 134522842

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134522842) has the molecular formula C19H22ClF2N7O5S and a molecular weight of 533.95 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134522842
• Molecular Formula: C19H22ClF2N7O5S
• Molecular Weight: 533.95 g/mol
• Exact Mass: 533.11
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2CCOC(F)F)n1
• InChI: InChI=1S/C19H22ClF2N7O5S/c1-11(15(33-3)16-23-9-12(20)10-24-16)35(30,31)28-19-27-26-17(29(19)7-8-34-18(21)22)13-5-4-6-14(25-13)32-2/h4-6,9-11,15,18H,7-8H2,1-3H3,(H,27,28)/t11-,15-/m0/s1
• InChIKey: CNTJUJASDXGOGE-NHYWBVRUSA-N
• XLogP: 2.55
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.95
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134522842) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2CCOC(F)F)n1.

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

The InChIKey is CNTJUJASDXGOGE-NHYWBVRUSA-N. The full InChI is InChI=1S/C19H22ClF2N7O5S/c1-11(15(33-3)16-23-9-12(20)10-24-16)35(30,31)28-19-27-26-17(29(19)7-8-34-18(21)22)13-5-4-6-14(25-13)32-2/h4-6,9-11,15,18H,7-8H2,1-3H3,(H,27,28)/t11-,15-/m0/s1.

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 533.95 g/mol, XLogP of 2.55, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[2-(difluoromethoxy)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134522842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).