(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C22H27ClF2N8O5S — CID 139508975

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139508975) has the molecular formula C22H27ClF2N8O5S and a molecular weight of 589.03 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139508975
• Molecular Formula: C22H27ClF2N8O5S
• Molecular Weight: 589.03 g/mol
• Exact Mass: 588.15
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1(C(F)F)CCCC1
• InChI: InChI=1S/C22H27ClF2N8O5S/c1-12(15(36-2)16-26-9-13(23)10-27-16)39(34,35)32-21-31-30-20(22(19(24)25)7-5-6-8-22)33(21)14-17(37-3)28-11-29-18(14)38-4/h9-12,15,19H,5-8H2,1-4H3,(H,31,32)/t12-,15-/m0/s1
• InChIKey: CQVRHWDSKAJPFR-WFASDCNBSA-N
• XLogP: 3.11
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.03
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139508975) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1(C(F)F)CCCC1.

What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is CQVRHWDSKAJPFR-WFASDCNBSA-N. The full InChI is InChI=1S/C22H27ClF2N8O5S/c1-12(15(36-2)16-26-9-13(23)10-27-16)39(34,35)32-21-31-30-20(22(19(24)25)7-5-6-8-22)33(21)14-17(37-3)28-11-29-18(14)38-4/h9-12,15,19H,5-8H2,1-4H3,(H,31,32)/t12-,15-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 589.03 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-[1-(difluoromethyl)cyclopentyl]-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139508975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).