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

C22H24F5N3O4S — CID 167145176

IUPAC(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-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)CS(=O)(=O)C1)CC2
InChIInChI=1S/C22H24F5N3O4S/c1-11(19(24)25)30-17-7-12(20(31)28-22(2)9-35(32,33)10-22)3-5-14(17)18(29-30)15-8-13(34-21(26)27)4-6-16(15)23/h4,6,8,11-12,19,21H,3,5,7,9-10H2,1-2H3,(H,28,31)/t11?,12-/m1/s1
InChIKeyGMGVNENTQHNBGF-PIJUOVFKSA-N
MW521.51 g/mol
LogP3.52
Rot. Bonds7

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

(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 167145176) has the molecular formula C22H24F5N3O4S and a molecular weight of 521.51 g/mol. Its IUPAC name is (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-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-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID167145176
Molecular FormulaC22H24F5N3O4S
Molecular Weight521.51 g/mol
Exact Mass521.14
IUPAC Name(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-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)CS(=O)(=O)C1)CC2
InChIInChI=1S/C22H24F5N3O4S/c1-11(19(24)25)30-17-7-12(20(31)28-22(2)9-35(32,33)10-22)3-5-14(17)18(29-30)15-8-13(34-21(26)27)4-6-16(15)23/h4,6,8,11-12,19,21H,3,5,7,9-10H2,1-2H3,(H,28,31)/t11?,12-/m1/s1
InChIKeyGMGVNENTQHNBGF-PIJUOVFKSA-N
XLogP3.52
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10975037, Example 78
CID 146287234
US10975037, Example 87
CID 146287813
US11787810, Example 33
CID 162359246
US10975037, Example 82
CID 146287237
US10975037, Example 226
CID 146287398
US10975037, Example 224
CID 146287412
US11787810, Example 34
CID 162359104
US11787810, Example 91
CID 162359316
US20240140938, Example 11
CID 164550905
US20240140938, Example 2
CID 164551053
US20240140938, Example 117b
CID 164550806
US20240140938, Example 117a
CID 164550807

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-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-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 167145176) is (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-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-(3-methyl-1,1-dioxothietan-3-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-(3-methyl-1,1-dioxothietan-3-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)CS(=O)(=O)C1)CC2.
What is the InChIKey of (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is GMGVNENTQHNBGF-PIJUOVFKSA-N. The full InChI is InChI=1S/C22H24F5N3O4S/c1-11(19(24)25)30-17-7-12(20(31)28-22(2)9-35(32,33)10-22)3-5-14(17)18(29-30)15-8-13(34-21(26)27)4-6-16(15)23/h4,6,8,11-12,19,21H,3,5,7,9-10H2,1-2H3,(H,28,31)/t11?,12-/m1/s1.
What are the key properties of (6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(1,1-difluoropropan-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 521.51 g/mol, XLogP of 3.52, 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-(3-methyl-1,1-dioxothietan-3-yl)-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 167145176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).