N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide

C24H19F6N5O2 — CID 138715700

IUPACN-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCNc1nnc(C(F)(F)F)cc1NC(=O)c1cc2cc(C(F)(F)F)ccc2n1COCc1ccccc1
InChIInChI=1S/C24H19F6N5O2/c1-31-21-17(11-20(33-34-21)24(28,29)30)32-22(36)19-10-15-9-16(23(25,26)27)7-8-18(15)35(19)13-37-12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,31,34)(H,32,33,36)
InChIKeyTWMYHIYUCWLROK-UHFFFAOYSA-N
MW523.44 g/mol
LogP5.94
Rot. Bonds7

About N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide

N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 138715700) has the molecular formula C24H19F6N5O2 and a molecular weight of 523.44 g/mol. Its IUPAC name is N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID138715700
Molecular FormulaC24H19F6N5O2
Molecular Weight523.44 g/mol
Exact Mass523.14
IUPAC NameN-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCNc1nnc(C(F)(F)F)cc1NC(=O)c1cc2cc(C(F)(F)F)ccc2n1COCc1ccccc1
InChIInChI=1S/C24H19F6N5O2/c1-31-21-17(11-20(33-34-21)24(28,29)30)32-22(36)19-10-15-9-16(23(25,26)27)7-8-18(15)35(19)13-37-12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,31,34)(H,32,33,36)
InChIKeyTWMYHIYUCWLROK-UHFFFAOYSA-N
XLogP5.94
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide (CID 138715700) is N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide is CNc1nnc(C(F)(F)F)cc1NC(=O)c1cc2cc(C(F)(F)F)ccc2n1COCc1ccccc1.
What is the InChIKey of N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is TWMYHIYUCWLROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N5O2/c1-31-21-17(11-20(33-34-21)24(28,29)30)32-22(36)19-10-15-9-16(23(25,26)27)7-8-18(15)35(19)13-37-12-14-5-3-2-4-6-14/h2-11H,12-13H2,1H3,(H,31,34)(H,32,33,36).
What are the key properties of N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide?
N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 523.44 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)-6-(trifluoromethyl)pyridazin-4-yl]-1-(phenylmethoxymethyl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 138715700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).