6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile

C27H25FN6O3 — CID 139557061

IUPAC6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
SMILESCOc1cc(Nc2ccc3ncc(N4CCOCC4)nc3c2C#N)ccc1OCc1ccc(CF)nc1
InChIInChI=1S/C27H25FN6O3/c1-35-25-12-19(4-7-24(25)37-17-18-2-3-20(13-28)30-15-18)32-22-5-6-23-27(21(22)14-29)33-26(16-31-23)34-8-10-36-11-9-34/h2-7,12,15-16,32H,8-11,13,17H2,1H3
InChIKeyBPLCKLLDHIUAFH-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.53
Rot. Bonds8

About 6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile

6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile (PubChem CID 139557061) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile.

Molecular Properties

Compound Name6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
PubChem CID139557061
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
SMILESCOc1cc(Nc2ccc3ncc(N4CCOCC4)nc3c2C#N)ccc1OCc1ccc(CF)nc1
InChIInChI=1S/C27H25FN6O3/c1-35-25-12-19(4-7-24(25)37-17-18-2-3-20(13-28)30-15-18)32-22-5-6-23-27(21(22)14-29)33-26(16-31-23)34-8-10-36-11-9-34/h2-7,12,15-16,32H,8-11,13,17H2,1H3
InChIKeyBPLCKLLDHIUAFH-UHFFFAOYSA-N
XLogP4.53
TPSA105.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The IUPAC name of 6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile (CID 139557061) is 6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile.
What is the SMILES notation for 6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The canonical SMILES for 6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile is COc1cc(Nc2ccc3ncc(N4CCOCC4)nc3c2C#N)ccc1OCc1ccc(CF)nc1.
What is the InChIKey of 6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The InChIKey is BPLCKLLDHIUAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-35-25-12-19(4-7-24(25)37-17-18-2-3-20(13-28)30-15-18)32-22-5-6-23-27(21(22)14-29)33-26(16-31-23)34-8-10-36-11-9-34/h2-7,12,15-16,32H,8-11,13,17H2,1H3.
What are the key properties of 6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile has a molecular weight of 500.53 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[6-(fluoromethyl)-3-pyridinyl]methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile is sourced from PubChem (CID 139557061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).