N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide

C25H24ClFN6O — CID 146433310

IUPACN-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide
SMILESCNc1cc(Nc2cc(-c3ccnn3Cc3ccc(C)cc3F)cc(Cl)c2N)ccc1NC=O
InChIInChI=1S/C25H24ClFN6O/c1-15-3-4-16(20(27)9-15)13-33-24(7-8-31-33)17-10-19(26)25(28)23(11-17)32-18-5-6-21(30-14-34)22(12-18)29-2/h3-12,14,29,32H,13,28H2,1-2H3,(H,30,34)
InChIKeyOKUXPGPKWDHNIZ-UHFFFAOYSA-N
MW478.96 g/mol
LogP5.64
Rot. Bonds8

About N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide

N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide (PubChem CID 146433310) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide.

Molecular Properties

Compound NameN-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide
PubChem CID146433310
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC NameN-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide
SMILESCNc1cc(Nc2cc(-c3ccnn3Cc3ccc(C)cc3F)cc(Cl)c2N)ccc1NC=O
InChIInChI=1S/C25H24ClFN6O/c1-15-3-4-16(20(27)9-15)13-33-24(7-8-31-33)17-10-19(26)25(28)23(11-17)32-18-5-6-21(30-14-34)22(12-18)29-2/h3-12,14,29,32H,13,28H2,1-2H3,(H,30,34)
InChIKeyOKUXPGPKWDHNIZ-UHFFFAOYSA-N
XLogP5.64
TPSA97.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide?
The IUPAC name of N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide (CID 146433310) is N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide.
What is the SMILES notation for N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide?
The canonical SMILES for N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide is CNc1cc(Nc2cc(-c3ccnn3Cc3ccc(C)cc3F)cc(Cl)c2N)ccc1NC=O.
What is the InChIKey of N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide?
The InChIKey is OKUXPGPKWDHNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-15-3-4-16(20(27)9-15)13-33-24(7-8-31-33)17-10-19(26)25(28)23(11-17)32-18-5-6-21(30-14-34)22(12-18)29-2/h3-12,14,29,32H,13,28H2,1-2H3,(H,30,34).
What are the key properties of N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide?
N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide has a molecular weight of 478.96 g/mol, XLogP of 5.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-3-chloro-5-[2-[(2-fluoro-4-methylphenyl)methyl]pyrazol-3-yl]anilino]-2-(methylamino)phenyl]formamide is sourced from PubChem (CID 146433310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).