2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile

C26H20ClF4N9 — CID 132523861

IUPAC2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C26H20ClF4N9/c27-20-14-19(6-7-21(20)28)35-24-36-23(34-18-5-1-4-17(13-18)26(29,30)31)37-25(38-24)40-11-9-39(10-12-40)22-16(15-32)3-2-8-33-22/h1-8,13-14H,9-12H2,(H2,34,35,36,37,38)
InChIKeyZEFOPDDDFZWYRD-UHFFFAOYSA-N
MW569.95 g/mol
LogP5.76
Rot. Bonds6

About 2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 132523861) has the molecular formula C26H20ClF4N9 and a molecular weight of 569.95 g/mol. Its IUPAC name is 2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID132523861
Molecular FormulaC26H20ClF4N9
Molecular Weight569.95 g/mol
Exact Mass569.15
IUPAC Name2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C26H20ClF4N9/c27-20-14-19(6-7-21(20)28)35-24-36-23(34-18-5-1-4-17(13-18)26(29,30)31)37-25(38-24)40-11-9-39(10-12-40)22-16(15-32)3-2-8-33-22/h1-8,13-14H,9-12H2,(H2,34,35,36,37,38)
InChIKeyZEFOPDDDFZWYRD-UHFFFAOYSA-N
XLogP5.76
TPSA105.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.95
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile (CID 132523861) is 2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3ccc(F)c(Cl)c3)n2)CC1.
What is the InChIKey of 2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZEFOPDDDFZWYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4N9/c27-20-14-19(6-7-21(20)28)35-24-36-23(34-18-5-1-4-17(13-18)26(29,30)31)37-25(38-24)40-11-9-39(10-12-40)22-16(15-32)3-2-8-33-22/h1-8,13-14H,9-12H2,(H2,34,35,36,37,38).
What are the key properties of 2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 569.95 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chloro-4-fluoroanilino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 132523861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).