5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide

C27H27Cl2F2N7O5 — CID 168949648

About 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide

5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 168949648) has the molecular formula C27H27Cl2F2N7O5 and a molecular weight of 638.46 g/mol. Its IUPAC name is 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 168949648
• Molecular Formula: C27H27Cl2F2N7O5
• Molecular Weight: 638.46 g/mol
• Exact Mass: 637.14
• IUPAC Name: 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ncc(Cl)cc1-n1nc(C)nc1[C@@H]1OC(C(C)O)[C@H](OC)C(n2cc(-c3ccc(Cl)c(F)c3F)cn2)C1O
• InChI: InChI=1S/C27H27Cl2F2N7O5/c1-11(39)23-24(42-4)21(37-10-13(8-34-37)15-5-6-16(29)19(31)18(15)30)22(40)25(43-23)26-35-12(2)36-38(26)17-7-14(28)9-33-20(17)27(41)32-3/h5-11,21-25,39-40H,1-4H3,(H,32,41)/t11?,21?,22?,23?,24-,25-/m1/s1
• InChIKey: VBTFIEJVMKBPFC-YAMGQWEXSA-N
• XLogP: 3.22
• TPSA: 149.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.46
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide (CID 168949648) is 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ncc(Cl)cc1-n1nc(C)nc1[C@@H]1OC(C(C)O)[C@H](OC)C(n2cc(-c3ccc(Cl)c(F)c3F)cn2)C1O.

What is the InChIKey of 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is VBTFIEJVMKBPFC-YAMGQWEXSA-N. The full InChI is InChI=1S/C27H27Cl2F2N7O5/c1-11(39)23-24(42-4)21(37-10-13(8-34-37)15-5-6-16(29)19(31)18(15)30)22(40)25(43-23)26-35-12(2)36-38(26)17-7-14(28)9-33-20(17)27(41)32-3/h5-11,21-25,39-40H,1-4H3,(H,32,41)/t11?,21?,22?,23?,24-,25-/m1/s1.

What are the key properties of 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide?

5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 638.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[5-[(2S,5R)-4-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-2-yl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 168949648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).