N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide

C23H22FN7O — CID 166810141

IUPACN-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide
SMILESCc1cc(Nc2ccnc(NCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)c2)n[nH]1
InChIInChI=1S/C23H22FN7O/c1-14-10-22(31-30-14)28-18-8-9-26-21(12-18)27-13-15-2-4-16(5-3-15)23(32)29-20-7-6-17(24)11-19(20)25/h2-12H,13,25H2,1H3,(H,29,32)(H3,26,27,28,30,31)
InChIKeyKLHZMFWNCQYRIM-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.44
Rot. Bonds7

About N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide

N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide (PubChem CID 166810141) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide
PubChem CID166810141
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC NameN-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide
SMILESCc1cc(Nc2ccnc(NCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)c2)n[nH]1
InChIInChI=1S/C23H22FN7O/c1-14-10-22(31-30-14)28-18-8-9-26-21(12-18)27-13-15-2-4-16(5-3-15)23(32)29-20-7-6-17(24)11-19(20)25/h2-12H,13,25H2,1H3,(H,29,32)(H3,26,27,28,30,31)
InChIKeyKLHZMFWNCQYRIM-UHFFFAOYSA-N
XLogP4.44
TPSA120.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]benzamide
CID 166810140
N-(2-amino-4-fluorophenyl)-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]sulfanylmethyl]benzamide
CID 166810134
N-(2-amino-4-fluorophenyl)pyridine-4-carboxamide
CID 16772506
N-(4-chloro-2-methylphenyl)-6-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109156635
N-(2-amino-4-fluorophenyl)-4-[(2-pyridin-3-ylprop-2-enoylamino)methyl]benzamide
CID 69060444
4-fluoro-N-[6-[(4-methylphenyl)methylamino]-3-pyridinyl]benzamide
CID 113011762
N-(4-fluorophenyl)-4-[(pyrazin-2-ylamino)methyl]benzamide
CID 122144317
N-[6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-methylbenzamide
CID 113012110
N-(3,4-dichlorophenyl)-2-[(4-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109170705
N-[4-(diethylamino)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109170697
N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
3-amino-4-[(4-fluorophenyl)methylamino]-N-methylbenzamide
CID 82988834

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide (CID 166810141) is N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide is Cc1cc(Nc2ccnc(NCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)c2)n[nH]1.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide?
The InChIKey is KLHZMFWNCQYRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-14-10-22(31-30-14)28-18-8-9-26-21(12-18)27-13-15-2-4-16(5-3-15)23(32)29-20-7-6-17(24)11-19(20)25/h2-12H,13,25H2,1H3,(H,29,32)(H3,26,27,28,30,31).
What are the key properties of N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide?
N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide has a molecular weight of 431.48 g/mol, XLogP of 4.44, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-4-[[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]methyl]benzamide is sourced from PubChem (CID 166810141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).