3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide

C26H23Cl2F2N7O5 — CID 168949827

About 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide

3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide (PubChem CID 168949827) has the molecular formula C26H23Cl2F2N7O5 and a molecular weight of 622.42 g/mol. Its IUPAC name is 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide
• PubChem CID: 168949827
• Molecular Formula: C26H23Cl2F2N7O5
• Molecular Weight: 622.42 g/mol
• Exact Mass: 621.11
• IUPAC Name: 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ncc(Cl)cc1-n1nc(C)nc1[C@@H]1OC2C(O)CO[C@@H]2C(n2cc(-c3ccc(Cl)c(F)c3F)cn2)C1O
• InChI: InChI=1S/C26H23Cl2F2N7O5/c1-10-34-25(37(35-10)15-5-12(27)7-32-19(15)26(40)31-2)24-21(39)20(23-22(42-24)16(38)9-41-23)36-8-11(6-33-36)13-3-4-14(28)18(30)17(13)29/h3-8,16,20-24,38-39H,9H2,1-2H3,(H,31,40)/t16?,20?,21?,22?,23-,24-/m1/s1
• InChIKey: BRWFCQVAXKCTQU-ZBTYBIPZSA-N
• XLogP: 2.58
• TPSA: 149.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.42
LogP ≤ 5	2.58
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 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide?

The IUPAC name of 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide (CID 168949827) is 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide?

The canonical SMILES for 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide is CNC(=O)c1ncc(Cl)cc1-n1nc(C)nc1[C@@H]1OC2C(O)CO[C@@H]2C(n2cc(-c3ccc(Cl)c(F)c3F)cn2)C1O.

What is the InChIKey of 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide?

The InChIKey is BRWFCQVAXKCTQU-ZBTYBIPZSA-N. The full InChI is InChI=1S/C26H23Cl2F2N7O5/c1-10-34-25(37(35-10)15-5-12(27)7-32-19(15)26(40)31-2)24-21(39)20(23-22(42-24)16(38)9-41-23)36-8-11(6-33-36)13-3-4-14(28)18(30)17(13)29/h3-8,16,20-24,38-39H,9H2,1-2H3,(H,31,40)/t16?,20?,21?,22?,23-,24-/m1/s1.

What are the key properties of 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide?

3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide has a molecular weight of 622.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5S,7aR)-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,6-dihydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-yl]-3-methyl-1,2,4-triazol-1-yl]-5-chloro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 168949827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).