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

C24H28F3N3O4S — CID 164550933

IUPAC(6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C1CC1)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2
InChIInChI=1S/C24H28F3N3O4S/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/h6,8,10,13-15,23H,3-5,7,9,11-12H2,1-2H3,(H,28,31)/t13?,15-/m1/s1
InChIKeyXFNRTYZHUWQIHW-AWKYBWMHSA-N
MW511.57 g/mol
LogP3.67
Rot. Bonds7

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

(6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 164550933) has the molecular formula C24H28F3N3O4S and a molecular weight of 511.57 g/mol. Its IUPAC name is (6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID164550933
Molecular FormulaC24H28F3N3O4S
Molecular Weight511.57 g/mol
Exact Mass511.18
IUPAC Name(6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C1CC1)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2
InChIInChI=1S/C24H28F3N3O4S/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/h6,8,10,13-15,23H,3-5,7,9,11-12H2,1-2H3,(H,28,31)/t13?,15-/m1/s1
InChIKeyXFNRTYZHUWQIHW-AWKYBWMHSA-N
XLogP3.67
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 164550933) is (6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C1CC1)n1nc(-c2cc(OC(F)F)ccc2F)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2.
What is the InChIKey of (6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is XFNRTYZHUWQIHW-AWKYBWMHSA-N. The full InChI is InChI=1S/C24H28F3N3O4S/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/h6,8,10,13-15,23H,3-5,7,9,11-12H2,1-2H3,(H,28,31)/t13?,15-/m1/s1.
What are the key properties of (6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(1-cyclopropylethyl)-3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 164550933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).