(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide

C24H28F5N3O4S — CID 164550879

IUPAC(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C(F)F)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C24H28F5N3O4S/c1-13(21(26)27)32-19-11-14(22(33)30-24(2)7-9-37(34,35)10-8-24)3-5-16(19)20(31-32)17-12-15(36-23(28)29)4-6-18(17)25/h4,6,12-14,21,23H,3,5,7-11H2,1-2H3,(H,30,33)/t13?,14-/m1/s1
InChIKeyYIIHLUROESRMCX-ARLHGKGLSA-N
MW549.56 g/mol
LogP4.31
Rot. Bonds7

About (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide

(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 164550879) has the molecular formula C24H28F5N3O4S and a molecular weight of 549.56 g/mol. Its IUPAC name is (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID164550879
Molecular FormulaC24H28F5N3O4S
Molecular Weight549.56 g/mol
Exact Mass549.17
IUPAC Name(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C(F)F)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C24H28F5N3O4S/c1-13(21(26)27)32-19-11-14(22(33)30-24(2)7-9-37(34,35)10-8-24)3-5-16(19)20(31-32)17-12-15(36-23(28)29)4-6-18(17)25/h4,6,12-14,21,23H,3,5,7-11H2,1-2H3,(H,30,33)/t13?,14-/m1/s1
InChIKeyYIIHLUROESRMCX-ARLHGKGLSA-N
XLogP4.31
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 164550879) is (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C(F)F)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2.
What is the InChIKey of (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is YIIHLUROESRMCX-ARLHGKGLSA-N. The full InChI is InChI=1S/C24H28F5N3O4S/c1-13(21(26)27)32-19-11-14(22(33)30-24(2)7-9-37(34,35)10-8-24)3-5-16(19)20(31-32)17-12-15(36-23(28)29)4-6-18(17)25/h4,6,12-14,21,23H,3,5,7-11H2,1-2H3,(H,30,33)/t13?,14-/m1/s1.
What are the key properties of (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 549.56 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(4-methyl-1,1-dioxothian-4-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 164550879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).