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

C23H29F2N3O4S — CID 164550971

IUPAC(6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCCC1(NC(=O)[C@@H]2CCc3c(-c4cccc(OC(F)F)c4)nn(C(C)C)c3C2)CS(=O)(=O)C1
InChIInChI=1S/C23H29F2N3O4S/c1-4-23(12-33(30,31)13-23)26-21(29)16-8-9-18-19(11-16)28(14(2)3)27-20(18)15-6-5-7-17(10-15)32-22(24)25/h5-7,10,14,16,22H,4,8-9,11-13H2,1-3H3,(H,26,29)/t16-/m1/s1
InChIKeyCYIWVIXGFJRTBO-MRXNPFEDSA-N
MW481.57 g/mol
LogP3.53
Rot. Bonds7

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

(6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 164550971) has the molecular formula C23H29F2N3O4S and a molecular weight of 481.57 g/mol. Its IUPAC name is (6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID164550971
Molecular FormulaC23H29F2N3O4S
Molecular Weight481.57 g/mol
Exact Mass481.18
IUPAC Name(6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCCC1(NC(=O)[C@@H]2CCc3c(-c4cccc(OC(F)F)c4)nn(C(C)C)c3C2)CS(=O)(=O)C1
InChIInChI=1S/C23H29F2N3O4S/c1-4-23(12-33(30,31)13-23)26-21(29)16-8-9-18-19(11-16)28(14(2)3)27-20(18)15-6-5-7-17(10-15)32-22(24)25/h5-7,10,14,16,22H,4,8-9,11-13H2,1-3H3,(H,26,29)/t16-/m1/s1
InChIKeyCYIWVIXGFJRTBO-MRXNPFEDSA-N
XLogP3.53
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-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-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 164550971) is (6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CCC1(NC(=O)[C@@H]2CCc3c(-c4cccc(OC(F)F)c4)nn(C(C)C)c3C2)CS(=O)(=O)C1.
What is the InChIKey of (6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is CYIWVIXGFJRTBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29F2N3O4S/c1-4-23(12-33(30,31)13-23)26-21(29)16-8-9-18-19(11-16)28(14(2)3)27-20(18)15-6-5-7-17(10-15)32-22(24)25/h5-7,10,14,16,22H,4,8-9,11-13H2,1-3H3,(H,26,29)/t16-/m1/s1.
What are the key properties of (6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 481.57 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[3-(difluoromethoxy)phenyl]-N-(3-ethyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 164550971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).