(2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C27H31N7O4S — CID 178072481

About (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 178072481) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
• PubChem CID: 178072481
• Molecular Formula: C27H31N7O4S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.22
• IUPAC Name: (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccnc(C2CC2)c1
• InChI: InChI=1S/C27H31N7O4S/c1-16-14-29-25(30-15-16)17(2)18(3)39(35,36)33-27-32-31-26(20-11-12-28-21(13-20)19-9-10-19)34(27)24-22(37-4)7-6-8-23(24)38-5/h6-8,11-15,17-19H,9-10H2,1-5H3,(H,32,33)/t17-,18-/m0/s1
• InChIKey: QUSUAPUKHKWWDH-ROUUACIJSA-N
• XLogP: 4.26
• 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	549.66
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The IUPAC name of (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 178072481) is (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

What is the SMILES notation for (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The canonical SMILES for (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1ccnc(C2CC2)c1.

What is the InChIKey of (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The InChIKey is QUSUAPUKHKWWDH-ROUUACIJSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-16-14-29-25(30-15-16)17(2)18(3)39(35,36)33-27-32-31-26(20-11-12-28-21(13-20)19-9-10-19)34(27)24-22(37-4)7-6-8-23(24)38-5/h6-8,11-15,17-19H,9-10H2,1-5H3,(H,32,33)/t17-,18-/m0/s1.

What are the key properties of (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

(2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 549.66 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[5-(2-cyclopropyl-4-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 178072481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).