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

C24H30F3N3O4S — CID 169222650

IUPAC(6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)(F)F)c2)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C24H30F3N3O4S/c1-15(2)30-20-14-17(22(31)28-23(3)9-11-35(32,33)12-10-23)7-8-19(20)21(29-30)16-5-4-6-18(13-16)34-24(25,26)27/h4-6,13,15,17H,7-12,14H2,1-3H3,(H,28,31)/t17-/m1/s1
InChIKeyVHUDNDIHOBQDKA-QGZVFWFLSA-N
MW513.58 g/mol
LogP4.22
Rot. Bonds5

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

(6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide (PubChem CID 169222650) has the molecular formula C24H30F3N3O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is (6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
PubChem CID169222650
Molecular FormulaC24H30F3N3O4S
Molecular Weight513.58 g/mol
Exact Mass513.19
IUPAC Name(6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)(F)F)c2)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2
InChIInChI=1S/C24H30F3N3O4S/c1-15(2)30-20-14-17(22(31)28-23(3)9-11-35(32,33)12-10-23)7-8-19(20)21(29-30)16-5-4-6-18(13-16)34-24(25,26)27/h4-6,13,15,17H,7-12,14H2,1-3H3,(H,28,31)/t17-/m1/s1
InChIKeyVHUDNDIHOBQDKA-QGZVFWFLSA-N
XLogP4.22
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The IUPAC name of (6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide (CID 169222650) is (6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide.
What is the SMILES notation for (6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The canonical SMILES for (6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide is CC(C)n1nc(-c2cccc(OC(F)(F)F)c2)c2c1C[C@H](C(=O)NC1(C)CCS(=O)(=O)CC1)CC2.
What is the InChIKey of (6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
The InChIKey is VHUDNDIHOBQDKA-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30F3N3O4S/c1-15(2)30-20-14-17(22(31)28-23(3)9-11-35(32,33)12-10-23)7-8-19(20)21(29-30)16-5-4-6-18(13-16)34-24(25,26)27/h4-6,13,15,17H,7-12,14H2,1-3H3,(H,28,31)/t17-/m1/s1.
What are the key properties of (6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide?
(6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide has a molecular weight of 513.58 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-yl-3-[3-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydroindazole-6-carboxamide is sourced from PubChem (CID 169222650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).