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

C19H20ClF2N7O4S — CID 139548350

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,2-difluorocyclopropyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139548350) has the molecular formula C19H20ClF2N7O4S and a molecular weight of 515.93 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139548350
• Molecular Formula: C19H20ClF2N7O4S
• Molecular Weight: 515.93 g/mol
• Exact Mass: 515.10
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,2-difluorocyclopropyl)-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)n2C2CC2(F)F)n1
• InChI: InChI=1S/C19H20ClF2N7O4S/c1-10(15(33-3)16-23-8-11(20)9-24-16)34(30,31)28-18-27-26-17(29(18)13-7-19(13,21)22)12-5-4-6-14(25-12)32-2/h4-6,8-10,13,15H,7H2,1-3H3,(H,27,28)/t10-,13?,15-/m0/s1
• InChIKey: BKMVLMZOJRLVFH-UGZQEABNSA-N
• XLogP: 2.89
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.93
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139548350) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-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-(2,2-difluorocyclopropyl)-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)n2C2CC2(F)F)n1.

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

The InChIKey is BKMVLMZOJRLVFH-UGZQEABNSA-N. The full InChI is InChI=1S/C19H20ClF2N7O4S/c1-10(15(33-3)16-23-8-11(20)9-24-16)34(30,31)28-18-27-26-17(29(18)13-7-19(13,21)22)12-5-4-6-14(25-12)32-2/h4-6,8-10,13,15H,7H2,1-3H3,(H,27,28)/t10-,13?,15-/m0/s1.

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,2-difluorocyclopropyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 515.93 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,2-difluorocyclopropyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139548350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).