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

C23H29F2N3O3S — CID 169222690

IUPAC(6R)-3-[3-(1,1-difluoroethyl)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(C(C)(F)F)c2)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2
InChIInChI=1S/C23H29F2N3O3S/c1-14(2)28-19-11-16(21(29)26-22(3)12-32(30,31)13-22)8-9-18(19)20(27-28)15-6-5-7-17(10-15)23(4,24)25/h5-7,10,14,16H,8-9,11-13H2,1-4H3,(H,26,29)/t16-/m1/s1
InChIKeyUWMGUXUUTNCLEO-MRXNPFEDSA-N
MW465.57 g/mol
LogP3.65
Rot. Bonds5

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

(6R)-3-[3-(1,1-difluoroethyl)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 169222690) has the molecular formula C23H29F2N3O3S and a molecular weight of 465.57 g/mol. Its IUPAC name is (6R)-3-[3-(1,1-difluoroethyl)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-[3-(1,1-difluoroethyl)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID169222690
Molecular FormulaC23H29F2N3O3S
Molecular Weight465.57 g/mol
Exact Mass465.19
IUPAC Name(6R)-3-[3-(1,1-difluoroethyl)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(C(C)(F)F)c2)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2
InChIInChI=1S/C23H29F2N3O3S/c1-14(2)28-19-11-16(21(29)26-22(3)12-32(30,31)13-22)8-9-18(19)20(27-28)15-6-5-7-17(10-15)23(4,24)25/h5-7,10,14,16H,8-9,11-13H2,1-4H3,(H,26,29)/t16-/m1/s1
InChIKeyUWMGUXUUTNCLEO-MRXNPFEDSA-N
XLogP3.65
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[3-(1,1-difluoroethyl)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-[3-(1,1-difluoroethyl)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 169222690) is (6R)-3-[3-(1,1-difluoroethyl)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-[3-(1,1-difluoroethyl)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-[3-(1,1-difluoroethyl)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)n1nc(-c2cccc(C(C)(F)F)c2)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2.
What is the InChIKey of (6R)-3-[3-(1,1-difluoroethyl)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is UWMGUXUUTNCLEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H29F2N3O3S/c1-14(2)28-19-11-16(21(29)26-22(3)12-32(30,31)13-22)8-9-18(19)20(27-28)15-6-5-7-17(10-15)23(4,24)25/h5-7,10,14,16H,8-9,11-13H2,1-4H3,(H,26,29)/t16-/m1/s1.
What are the key properties of (6R)-3-[3-(1,1-difluoroethyl)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[3-(1,1-difluoroethyl)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 465.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[3-(1,1-difluoroethyl)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 169222690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).