5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile

C21H13F6N7 — CID 143215441

IUPAC5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(-c2cnc3c(NC4=NC=C(C(F)(F)F)CCC4)ccnc3n2)n1
InChIInChI=1S/C21H13F6N7/c22-20(23,24)11-2-1-3-16(30-9-11)33-14-6-7-29-19-18(14)31-10-15(34-19)17-13(21(25,26)27)5-4-12(8-28)32-17/h4-7,9-10H,1-3H2,(H,29,30,33,34)
InChIKeyUPGNIEUHQMXUNF-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.42
Rot. Bonds2

About 5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile

5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile (PubChem CID 143215441) has the molecular formula C21H13F6N7 and a molecular weight of 477.37 g/mol. Its IUPAC name is 5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile
PubChem CID143215441
Molecular FormulaC21H13F6N7
Molecular Weight477.37 g/mol
Exact Mass477.11
IUPAC Name5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)c(-c2cnc3c(NC4=NC=C(C(F)(F)F)CCC4)ccnc3n2)n1
InChIInChI=1S/C21H13F6N7/c22-20(23,24)11-2-1-3-16(30-9-11)33-14-6-7-29-19-18(14)31-10-15(34-19)17-13(21(25,26)27)5-4-12(8-28)32-17/h4-7,9-10H,1-3H2,(H,29,30,33,34)
InChIKeyUPGNIEUHQMXUNF-UHFFFAOYSA-N
XLogP5.42
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile (CID 143215441) is 5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile is N#Cc1ccc(C(F)(F)F)c(-c2cnc3c(NC4=NC=C(C(F)(F)F)CCC4)ccnc3n2)n1.
What is the InChIKey of 5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile?
The InChIKey is UPGNIEUHQMXUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N7/c22-20(23,24)11-2-1-3-16(30-9-11)33-14-6-7-29-19-18(14)31-10-15(34-19)17-13(21(25,26)27)5-4-12(8-28)32-17/h4-7,9-10H,1-3H2,(H,29,30,33,34).
What are the key properties of 5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile?
5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile has a molecular weight of 477.37 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-6-[8-[[6-(trifluoromethyl)-4,5-dihydro-3H-azepin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 143215441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).