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

C22H26F4N4O4S — CID 164551002

IUPAC(6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OCC(F)(F)F)ncc2F)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2
InChIInChI=1S/C22H26F4N4O4S/c1-12(2)30-17-6-13(20(31)28-21(3)10-35(32,33)11-21)4-5-14(17)19(29-30)15-7-18(27-8-16(15)23)34-9-22(24,25)26/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,28,31)/t13-/m1/s1
InChIKeyBKIDTLHTGFKELK-CYBMUJFWSA-N
MW518.53 g/mol
LogP3.01
Rot. Bonds6

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

(6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 164551002) has the molecular formula C22H26F4N4O4S and a molecular weight of 518.53 g/mol. Its IUPAC name is (6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-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-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID164551002
Molecular FormulaC22H26F4N4O4S
Molecular Weight518.53 g/mol
Exact Mass518.16
IUPAC Name(6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OCC(F)(F)F)ncc2F)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2
InChIInChI=1S/C22H26F4N4O4S/c1-12(2)30-17-6-13(20(31)28-21(3)10-35(32,33)11-21)4-5-14(17)19(29-30)15-7-18(27-8-16(15)23)34-9-22(24,25)26/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,28,31)/t13-/m1/s1
InChIKeyBKIDTLHTGFKELK-CYBMUJFWSA-N
XLogP3.01
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-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-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-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-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 164551002) is (6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-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-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-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-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)n1nc(-c2cc(OCC(F)(F)F)ncc2F)c2c1C[C@H](C(=O)NC1(C)CS(=O)(=O)C1)CC2.
What is the InChIKey of (6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is BKIDTLHTGFKELK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H26F4N4O4S/c1-12(2)30-17-6-13(20(31)28-21(3)10-35(32,33)11-21)4-5-14(17)19(29-30)15-7-18(27-8-16(15)23)34-9-22(24,25)26/h7-8,12-13H,4-6,9-11H2,1-3H3,(H,28,31)/t13-/m1/s1.
What are the key properties of (6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[5-fluoro-2-(2,2,2-trifluoroethoxy)-4-pyridinyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 164551002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).