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

C22H26ClF2N3O4S — CID 164550935

IUPAC(6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)F)ccc2Cl)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2
InChIInChI=1S/C22H26ClF2N3O4S/c1-12(2)28-18-8-13(20(29)26-22(3)10-33(30,31)11-22)4-6-15(18)19(27-28)16-9-14(32-21(24)25)5-7-17(16)23/h5,7,9,12-13,21H,4,6,8,10-11H2,1-3H3,(H,26,29)/t13-/m1/s1
InChIKeyDFOBDTRRVOXJJK-CYBMUJFWSA-N
MW501.98 g/mol
LogP3.79
Rot. Bonds6

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

(6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 164550935) has the molecular formula C22H26ClF2N3O4S and a molecular weight of 501.98 g/mol. Its IUPAC name is (6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID164550935
Molecular FormulaC22H26ClF2N3O4S
Molecular Weight501.98 g/mol
Exact Mass501.13
IUPAC Name(6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)F)ccc2Cl)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2
InChIInChI=1S/C22H26ClF2N3O4S/c1-12(2)28-18-8-13(20(29)26-22(3)10-33(30,31)11-22)4-6-15(18)19(27-28)16-9-14(32-21(24)25)5-7-17(16)23/h5,7,9,12-13,21H,4,6,8,10-11H2,1-3H3,(H,26,29)/t13-/m1/s1
InChIKeyDFOBDTRRVOXJJK-CYBMUJFWSA-N
XLogP3.79
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.98
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-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-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 164550935) is (6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)n1nc(-c2cc(OC(F)F)ccc2Cl)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2.
What is the InChIKey of (6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is DFOBDTRRVOXJJK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26ClF2N3O4S/c1-12(2)28-18-8-13(20(29)26-22(3)10-33(30,31)11-22)4-6-15(18)19(27-28)16-9-14(32-21(24)25)5-7-17(16)23/h5,7,9,12-13,21H,4,6,8,10-11H2,1-3H3,(H,26,29)/t13-/m1/s1.
What are the key properties of (6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 501.98 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[2-chloro-5-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 164550935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).