5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

C40H42Cl2F4N12O4S2 — CID 158927262

About 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine

5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (PubChem CID 158927262) has the molecular formula C40H42Cl2F4N12O4S2 and a molecular weight of 965.89 g/mol. Its IUPAC name is 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• PubChem CID: 158927262
• Molecular Formula: C40H42Cl2F4N12O4S2
• Molecular Weight: 965.89 g/mol
• Exact Mass: 964.22
• IUPAC Name: 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
• SMILES: Cc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2C2CC2(F)F)n1.Cc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2C2CC2(F)F)n1
• InChI: InChI=1S/2C20H21ClF2N6O2S/c2*1-11-5-4-6-15(26-11)19-28-27-17(29(19)16-7-20(16,22)23)10-32(30,31)13(3)12(2)18-24-8-14(21)9-25-18/h2*4-6,8-9,12-13,16H,7,10H2,1-3H3/t2*12-,13-,16?/m00/s1
• InChIKey: JIPILPMIGKOOCE-KFSYESTQSA-N
• XLogP: 7.56
• TPSA: 207.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.89
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The IUPAC name of 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine (CID 158927262) is 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine.

What is the SMILES notation for 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The canonical SMILES for 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is Cc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2C2CC2(F)F)n1.Cc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2C2CC2(F)F)n1.

What is the InChIKey of 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

The InChIKey is JIPILPMIGKOOCE-KFSYESTQSA-N. The full InChI is InChI=1S/2C20H21ClF2N6O2S/c2*1-11-5-4-6-15(26-11)19-28-27-17(29(19)16-7-20(16,22)23)10-32(30,31)13(3)12(2)18-24-8-14(21)9-25-18/h2*4-6,8-9,12-13,16H,7,10H2,1-3H3/t2*12-,13-,16?/m00/s1.

What are the key properties of 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine?

5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine has a molecular weight of 965.89 g/mol, XLogP of 7.56, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(2R,3S)-3-[[4-(2,2-difluorocyclopropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine is sourced from PubChem (CID 158927262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).