2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol

C24H21F6N5O3 — CID 89447438

IUPAC2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
SMILESCOc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4c(C(F)(F)F)nn(C)c4C(F)(F)F)nc3c2)c1
InChIInChI=1S/C24H21F6N5O3/c1-34-22(24(28,29)30)20(21(33-34)23(25,26)27)19-12-31-17-5-4-13(10-18(17)32-19)35(6-7-36)14-8-15(37-2)11-16(9-14)38-3/h4-5,8-12,36H,6-7H2,1-3H3
InChIKeyJSKTXJRREFUCIC-UHFFFAOYSA-N
MW541.45 g/mol
LogP5.22
Rot. Bonds7

About 2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol

2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol (PubChem CID 89447438) has the molecular formula C24H21F6N5O3 and a molecular weight of 541.45 g/mol. Its IUPAC name is 2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol.

Molecular Properties

Compound Name2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
PubChem CID89447438
Molecular FormulaC24H21F6N5O3
Molecular Weight541.45 g/mol
Exact Mass541.15
IUPAC Name2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
SMILESCOc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4c(C(F)(F)F)nn(C)c4C(F)(F)F)nc3c2)c1
InChIInChI=1S/C24H21F6N5O3/c1-34-22(24(28,29)30)20(21(33-34)23(25,26)27)19-12-31-17-5-4-13(10-18(17)32-19)35(6-7-36)14-8-15(37-2)11-16(9-14)38-3/h4-5,8-12,36H,6-7H2,1-3H3
InChIKeyJSKTXJRREFUCIC-UHFFFAOYSA-N
XLogP5.22
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?
The IUPAC name of 2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol (CID 89447438) is 2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol.
What is the SMILES notation for 2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?
The canonical SMILES for 2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol is COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4c(C(F)(F)F)nn(C)c4C(F)(F)F)nc3c2)c1.
What is the InChIKey of 2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?
The InChIKey is JSKTXJRREFUCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N5O3/c1-34-22(24(28,29)30)20(21(33-34)23(25,26)27)19-12-31-17-5-4-13(10-18(17)32-19)35(6-7-36)14-8-15(37-2)11-16(9-14)38-3/h4-5,8-12,36H,6-7H2,1-3H3.
What are the key properties of 2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol?
2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol has a molecular weight of 541.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxy-N-[3-[1-methyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol is sourced from PubChem (CID 89447438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).