3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile

C21H11ClF3N5 — CID 137430619

IUPAC3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile
SMILESN#Cc1nc(-c2cc(Cl)c3nccc(C(F)(F)F)c3c2)c(-c2ccccc2)nc1N
InChIInChI=1S/C21H11ClF3N5/c22-15-9-12(8-13-14(21(23,24)25)6-7-28-19(13)15)18-17(11-4-2-1-3-5-11)30-20(27)16(10-26)29-18/h1-9H,(H2,27,30)
InChIKeyQCKRUUCCPAAYPQ-UHFFFAOYSA-N
MW425.80 g/mol
LogP5.48
Rot. Bonds2

About 3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile

3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile (PubChem CID 137430619) has the molecular formula C21H11ClF3N5 and a molecular weight of 425.80 g/mol. Its IUPAC name is 3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile
PubChem CID137430619
Molecular FormulaC21H11ClF3N5
Molecular Weight425.80 g/mol
Exact Mass425.07
IUPAC Name3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile
SMILESN#Cc1nc(-c2cc(Cl)c3nccc(C(F)(F)F)c3c2)c(-c2ccccc2)nc1N
InChIInChI=1S/C21H11ClF3N5/c22-15-9-12(8-13-14(21(23,24)25)6-7-28-19(13)15)18-17(11-4-2-1-3-5-11)30-20(27)16(10-26)29-18/h1-9H,(H2,27,30)
InChIKeyQCKRUUCCPAAYPQ-UHFFFAOYSA-N
XLogP5.48
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.80
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile?
The IUPAC name of 3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile (CID 137430619) is 3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile.
What is the SMILES notation for 3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile?
The canonical SMILES for 3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile is N#Cc1nc(-c2cc(Cl)c3nccc(C(F)(F)F)c3c2)c(-c2ccccc2)nc1N.
What is the InChIKey of 3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile?
The InChIKey is QCKRUUCCPAAYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3N5/c22-15-9-12(8-13-14(21(23,24)25)6-7-28-19(13)15)18-17(11-4-2-1-3-5-11)30-20(27)16(10-26)29-18/h1-9H,(H2,27,30).
What are the key properties of 3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile?
3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile has a molecular weight of 425.80 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[8-chloro-4-(trifluoromethyl)quinolin-6-yl]-5-phenylpyrazine-2-carbonitrile is sourced from PubChem (CID 137430619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).