3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide

C19H21F3N4O3S — CID 66747317

IUPAC3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)c(C(F)(F)F)n1
InChIInChI=1S/C19H21F3N4O3S/c1-26-9-15(17(25-26)19(20,21)22)11-6-12-14(10-2-4-30(28,29)5-3-10)8-24-16(12)13(7-11)18(23)27/h6-10,24,28-29H,2-5H2,1H3,(H2,23,27)
InChIKeyFFECSRDGJFCJHQ-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.31
Rot. Bonds3

About 3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide

3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide (PubChem CID 66747317) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is 3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide
PubChem CID66747317
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide
SMILESCn1cc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)c(C(F)(F)F)n1
InChIInChI=1S/C19H21F3N4O3S/c1-26-9-15(17(25-26)19(20,21)22)11-6-12-14(10-2-4-30(28,29)5-3-10)8-24-16(12)13(7-11)18(23)27/h6-10,24,28-29H,2-5H2,1H3,(H2,23,27)
InChIKeyFFECSRDGJFCJHQ-UHFFFAOYSA-N
XLogP4.31
TPSA117.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1-dihydroxythian-4-yl)-5-(3,4,5-trifluorophenyl)-1H-indole-7-carboxamide
CID 66746456
5-(3,4-dichlorophenyl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746128
3-(1,1-dihydroxythian-4-yl)-5-(3-fluorophenyl)-1H-indole-7-carboxamide
CID 66746181
3-(1,1-dihydroxythian-4-yl)-5-[6-(dimethylamino)-3-pyridinyl]-1H-indole-7-carboxamide
CID 66747190
3-(1,1-dihydroxythian-4-yl)-5-[5-(hydroxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66746838
5-(2,3-dihydro-1H-indol-5-yl)-3-(1,1-dihydroxythian-4-yl)-1H-indole-7-carboxamide
CID 66746277
5-bromo-3-(1,1-dihydroxythiepan-4-yl)-1H-indole-7-carboxamide
CID 66746745
3-(1,1-dihydroxythian-4-yl)-5-[5-(ethylsulfanylmethyl)furan-2-yl]-1H-indole-7-carboxamide
CID 66746633
3-(1,1-dihydroxythian-4-yl)-5-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]thiophen-3-yl]-1H-indole-7-carboxamide
CID 66747002
3-(1,1-dihydroxythian-4-yl)-5-[5-(propoxymethyl)thiophen-3-yl]-1H-indole-7-carboxamide
CID 66747267
3-(1,1-dioxothian-4-yl)-5-(5-methylthiophen-2-yl)-1H-indole-7-carboxamide
CID 66747184
3-(1,1-dihydroxythian-4-yl)-5-[5-(morpholin-4-ylmethyl)thiophen-2-yl]-1H-indole-7-carboxamide
CID 66746921

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide?
The IUPAC name of 3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide (CID 66747317) is 3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide is Cn1cc(-c2cc(C(N)=O)c3[nH]cc(C4CCS(O)(O)CC4)c3c2)c(C(F)(F)F)n1.
What is the InChIKey of 3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide?
The InChIKey is FFECSRDGJFCJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-26-9-15(17(25-26)19(20,21)22)11-6-12-14(10-2-4-30(28,29)5-3-10)8-24-16(12)13(7-11)18(23)27/h6-10,24,28-29H,2-5H2,1H3,(H2,23,27).
What are the key properties of 3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide?
3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 4.31, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dihydroxythian-4-yl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 66747317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).