N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide

C22H18ClF2N5O — CID 142270881

IUPACN-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide
SMILESN#Cc1cccc(NC(N)c2cc(NC(=O)Cc3c(F)ccc(Cl)c3F)ccc2N)c1
InChIInChI=1S/C22H18ClF2N5O/c23-17-5-6-18(24)15(21(17)25)10-20(31)29-14-4-7-19(27)16(9-14)22(28)30-13-3-1-2-12(8-13)11-26/h1-9,22,30H,10,27-28H2,(H,29,31)
InChIKeyXKZNLQHOIJPDKC-UHFFFAOYSA-N
MW441.87 g/mol
LogP4.32
Rot. Bonds6

About N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide

N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide (PubChem CID 142270881) has the molecular formula C22H18ClF2N5O and a molecular weight of 441.87 g/mol. Its IUPAC name is N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide
PubChem CID142270881
Molecular FormulaC22H18ClF2N5O
Molecular Weight441.87 g/mol
Exact Mass441.12
IUPAC NameN-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide
SMILESN#Cc1cccc(NC(N)c2cc(NC(=O)Cc3c(F)ccc(Cl)c3F)ccc2N)c1
InChIInChI=1S/C22H18ClF2N5O/c23-17-5-6-18(24)15(21(17)25)10-20(31)29-14-4-7-19(27)16(9-14)22(28)30-13-3-1-2-12(8-13)11-26/h1-9,22,30H,10,27-28H2,(H,29,31)
InChIKeyXKZNLQHOIJPDKC-UHFFFAOYSA-N
XLogP4.32
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide?
The IUPAC name of N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide (CID 142270881) is N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide.
What is the SMILES notation for N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide?
The canonical SMILES for N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide is N#Cc1cccc(NC(N)c2cc(NC(=O)Cc3c(F)ccc(Cl)c3F)ccc2N)c1.
What is the InChIKey of N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide?
The InChIKey is XKZNLQHOIJPDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O/c23-17-5-6-18(24)15(21(17)25)10-20(31)29-14-4-7-19(27)16(9-14)22(28)30-13-3-1-2-12(8-13)11-26/h1-9,22,30H,10,27-28H2,(H,29,31).
What are the key properties of N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide?
N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide has a molecular weight of 441.87 g/mol, XLogP of 4.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-[amino-(3-cyanoanilino)methyl]phenyl]-2-(3-chloro-2,6-difluorophenyl)acetamide is sourced from PubChem (CID 142270881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).