1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide

C24H30F3N3O4S — CID 174236838

About 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide

1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 174236838) has the molecular formula C24H30F3N3O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
• PubChem CID: 174236838
• Molecular Formula: C24H30F3N3O4S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.19
• IUPAC Name: 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
• SMILES: C[C@H](C1CC1)n1nc(-c2cc(OC(F)F)ccc2F)c2c1CC(C(=O)NC1(C)CS(O)(O)C1)CC2
• InChI: InChI=1S/C24H30F3N3O4S/c1-13(14-3-4-14)30-20-9-15(22(31)28-24(2)11-35(32,33)12-24)5-7-17(20)21(29-30)18-10-16(34-23(26)27)6-8-19(18)25/h6,8,10,13-15,23,32-33H,3-5,7,9,11-12H2,1-2H3,(H,28,31)/t13-,15?/m1/s1
• InChIKey: OTLVTTWBFIPGOI-AFYYWNPRSA-N
• XLogP: 5.01
• TPSA: 96.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?

The IUPAC name of 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 174236838) is 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

What is the SMILES notation for 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?

The canonical SMILES for 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is C[C@H](C1CC1)n1nc(-c2cc(OC(F)F)ccc2F)c2c1CC(C(=O)NC1(C)CS(O)(O)C1)CC2.

What is the InChIKey of 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?

The InChIKey is OTLVTTWBFIPGOI-AFYYWNPRSA-N. The full InChI is InChI=1S/C24H30F3N3O4S/c1-13(14-3-4-14)30-20-9-15(22(31)28-24(2)11-35(32,33)12-24)5-7-17(20)21(29-30)18-10-16(34-23(26)27)6-8-19(18)25/h6,8,10,13-15,23,32-33H,3-5,7,9,11-12H2,1-2H3,(H,28,31)/t13-,15?/m1/s1.

What are the key properties of 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?

1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 513.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-cyclopropylethyl]-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(1,1-dihydroxy-3-methylthietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 174236838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).