4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile

C17H8ClF3N4 — CID 170694471

IUPAC4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(F)c(Nc3nc(Cl)ncc3F)c(F)c2)cc1
InChIInChI=1S/C17H8ClF3N4/c18-17-23-8-14(21)16(25-17)24-15-12(19)5-11(6-13(15)20)10-3-1-9(7-22)2-4-10/h1-6,8H,(H,23,24,25)
InChIKeyBAKRZGBGGHMZLT-UHFFFAOYSA-N
MW360.73 g/mol
LogP4.83
Rot. Bonds3

About 4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile

4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile (PubChem CID 170694471) has the molecular formula C17H8ClF3N4 and a molecular weight of 360.73 g/mol. Its IUPAC name is 4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile
PubChem CID170694471
Molecular FormulaC17H8ClF3N4
Molecular Weight360.73 g/mol
Exact Mass360.04
IUPAC Name4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(F)c(Nc3nc(Cl)ncc3F)c(F)c2)cc1
InChIInChI=1S/C17H8ClF3N4/c18-17-23-8-14(21)16(25-17)24-15-12(19)5-11(6-13(15)20)10-3-1-9(7-22)2-4-10/h1-6,8H,(H,23,24,25)
InChIKeyBAKRZGBGGHMZLT-UHFFFAOYSA-N
XLogP4.83
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.73
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile?
The IUPAC name of 4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile (CID 170694471) is 4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile?
The canonical SMILES for 4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile is N#Cc1ccc(-c2cc(F)c(Nc3nc(Cl)ncc3F)c(F)c2)cc1.
What is the InChIKey of 4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile?
The InChIKey is BAKRZGBGGHMZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClF3N4/c18-17-23-8-14(21)16(25-17)24-15-12(19)5-11(6-13(15)20)10-3-1-9(7-22)2-4-10/h1-6,8H,(H,23,24,25).
What are the key properties of 4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile?
4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile has a molecular weight of 360.73 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,5-difluorophenyl]benzonitrile is sourced from PubChem (CID 170694471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).