N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide

C24H32F4N4O4S — CID 174236499

About N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide

N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 174236499) has the molecular formula C24H32F4N4O4S and a molecular weight of 548.60 g/mol. Its IUPAC name is N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

• Compound Name: N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
• PubChem CID: 174236499
• Molecular Formula: C24H32F4N4O4S
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.21
• IUPAC Name: N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
• SMILES: CCOc1cc(-c2nn(C(C)C(F)(F)F)c3c2CCC(C(=O)NC2(C)CCS(O)(O)CC2)C3)c(F)cn1
• InChI: InChI=1S/C24H32F4N4O4S/c1-4-36-20-12-17(18(25)13-29-20)21-16-6-5-15(11-19(16)32(31-21)14(2)24(26,27)28)22(33)30-23(3)7-9-37(34,35)10-8-23/h12-15,34-35H,4-11H2,1-3H3,(H,30,33)
• InChIKey: VZYXWTKMHOAYJM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 109.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?

The IUPAC name of N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 174236499) is N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

What is the SMILES notation for N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?

The canonical SMILES for N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is CCOc1cc(-c2nn(C(C)C(F)(F)F)c3c2CCC(C(=O)NC2(C)CCS(O)(O)CC2)C3)c(F)cn1.

What is the InChIKey of N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?

The InChIKey is VZYXWTKMHOAYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F4N4O4S/c1-4-36-20-12-17(18(25)13-29-20)21-16-6-5-15(11-19(16)32(31-21)14(2)24(26,27)28)22(33)30-23(3)7-9-37(34,35)10-8-23/h12-15,34-35H,4-11H2,1-3H3,(H,30,33).

What are the key properties of N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?

N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dihydroxy-4-methylthian-4-yl)-3-(2-ethoxy-5-fluoro-4-pyridinyl)-1-(1,1,1-trifluoropropan-2-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 174236499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).