2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol

C45H44F5N11O4S3 — CID 157172817

About 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol

2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol (PubChem CID 157172817) has the molecular formula C45H44F5N11O4S3 and a molecular weight of 994.11 g/mol. Its IUPAC name is 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol.

Molecular Properties

• Compound Name: 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol
• PubChem CID: 157172817
• Molecular Formula: C45H44F5N11O4S3
• Molecular Weight: 994.11 g/mol
• Exact Mass: 993.27
• IUPAC Name: 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol
• SMILES: CC1(CCOc2ccn(-c3ccc(C(N)=O)c(F)n3)n2)CC1.CC1(CCOc2ccn(-c3ccc(C(O)NSc4cccc(F)n4)c(F)n3)n2)CC1.Fc1cccc(SSc2cccc(F)n2)n1
• InChI: InChI=1S/C20H21F2N5O2S.C15H17FN4O2.C10H6F2N2S2/c1-20(8-9-20)10-12-29-16-7-11-27(25-16)15-6-5-13(18(22)24-15)19(28)26-30-17-4-2-3-14(21)23-17;1-15(5-6-15)7-9-22-12-4-8-20(19-12)11-3-2-10(14(17)21)13(16)18-11;11-7-3-1-5-9(13-7)15-16-10-6-2-4-8(12)14-10/h2-7,11,19,26,28H,8-10,12H2,1H3;2-4,8H,5-7,9H2,1H3,(H2,17,21);1-6H
• InChIKey: ANQZSIHJDOJZIS-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 193.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.11
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol?

The IUPAC name of 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol (CID 157172817) is 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol.

What is the SMILES notation for 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol?

The canonical SMILES for 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol is CC1(CCOc2ccn(-c3ccc(C(N)=O)c(F)n3)n2)CC1.CC1(CCOc2ccn(-c3ccc(C(O)NSc4cccc(F)n4)c(F)n3)n2)CC1.Fc1cccc(SSc2cccc(F)n2)n1.

What is the InChIKey of 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol?

The InChIKey is ANQZSIHJDOJZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S.C15H17FN4O2.C10H6F2N2S2/c1-20(8-9-20)10-12-29-16-7-11-27(25-16)15-6-5-13(18(22)24-15)19(28)26-30-17-4-2-3-14(21)23-17;1-15(5-6-15)7-9-22-12-4-8-20(19-12)11-3-2-10(14(17)21)13(16)18-11;11-7-3-1-5-9(13-7)15-16-10-6-2-4-8(12)14-10/h2-7,11,19,26,28H,8-10,12H2,1H3;2-4,8H,5-7,9H2,1H3,(H2,17,21);1-6H.

What are the key properties of 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol?

2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol has a molecular weight of 994.11 g/mol, XLogP of 9.43, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[(6-fluoro-2-pyridinyl)disulfanyl]pyridine;2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;[2-fluoro-6-[3-[2-(1-methylcyclopropyl)ethoxy]pyrazol-1-yl]-3-pyridinyl]-[(6-fluoro-2-pyridinyl)sulfanylamino]methanol is sourced from PubChem (CID 157172817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).