N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C20H19F3N4O3S — CID 137377405

IUPACN-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCS(=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N4O3S/c1-30-17-10-15-12(11-27(26-15)13-5-7-31(29)8-6-13)9-16(17)25-19(28)14-3-2-4-18(24-14)20(21,22)23/h2-4,9-11,13H,5-8H2,1H3,(H,25,28)
InChIKeySJQQCUQONPMIOD-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.79
Rot. Bonds4

About N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 137377405) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID137377405
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC NameN-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOc1cc2nn(C3CCS(=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H19F3N4O3S/c1-30-17-10-15-12(11-27(26-15)13-5-7-31(29)8-6-13)9-16(17)25-19(28)14-3-2-4-18(24-14)20(21,22)23/h2-4,9-11,13H,5-8H2,1H3,(H,25,28)
InChIKeySJQQCUQONPMIOD-UHFFFAOYSA-N
XLogP3.79
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9951086, Example 68
CID 118173098
US9951086, Example 220
CID 118172527
US9951086, Example 46
CID 118172648
US9951086, Example 69
CID 118172658
US9951086, Example 221
CID 118172833
US9951086, Example 12
CID 118172938
US9951086, Example 248
CID 118172992
US9951086, Example 65
CID 118173075
US9951086, Example 64
CID 118173110
US9951086, Example 274
CID 118173136
US9951086, Example 255
CID 118173137
US9951086, Example 71
CID 122637001

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 137377405) is N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nn(C3CCS(=O)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is SJQQCUQONPMIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-30-17-10-15-12(11-27(26-15)13-5-7-31(29)8-6-13)9-16(17)25-19(28)14-3-2-4-18(24-14)20(21,22)23/h2-4,9-11,13H,5-8H2,1H3,(H,25,28).
What are the key properties of N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-2-(1-oxothian-4-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 137377405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).