N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide

C22H19FN4O2 — CID 44594108

IUPACN-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESNc1cnccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN4O2/c23-18-8-3-15(4-9-18)5-10-21(28)26-13-16-1-6-17(7-2-16)22(29)27-20-11-12-25-14-19(20)24/h1-12,14H,13,24H2,(H,26,28)(H,25,27,29)/b10-5+
InChIKeyDPZJLROMGIZBIL-BJMVGYQFSA-N
MW390.42 g/mol
LogP3.38
Rot. Bonds6

About N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide

N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide (PubChem CID 44594108) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide
PubChem CID44594108
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC NameN-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide
SMILESNc1cnccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN4O2/c23-18-8-3-15(4-9-18)5-10-21(28)26-13-16-1-6-17(7-2-16)22(29)27-20-11-12-25-14-19(20)24/h1-12,14H,13,24H2,(H,26,28)(H,25,27,29)/b10-5+
InChIKeyDPZJLROMGIZBIL-BJMVGYQFSA-N
XLogP3.38
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 44593974
N-(3-amino-4-pyridinyl)-4-[[(4-fluorophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594972
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
(E)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 790889
N-(3-amino-4-pyridinyl)-4-ethylbenzamide
CID 63062261
N-(3-amino-4-pyridinyl)-4-[[(4-nitrophenyl)methylcarbamoylamino]methyl]benzamide
CID 44594969
N-(3-amino-4-pyridinyl)-2-(4-fluorophenyl)acetamide
CID 55148535
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947
N-[[4-[(3-amino-4-pyridinyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide
CID 71476191
N-[[4-[(3-amino-4-pyridinyl)carbamoyl]phenyl]methyl]-3,4-dihydronaphthalene-2-carboxamide
CID 123309364
N-(2-amino-3-pyridinyl)-4-[[3-(4-nitrophenyl)prop-2-enoylamino]methyl]benzamide
CID 67078369
(E)-3-(4-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 95279011

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide (CID 44594108) is N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide is Nc1cnccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide?
The InChIKey is DPZJLROMGIZBIL-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H19FN4O2/c23-18-8-3-15(4-9-18)5-10-21(28)26-13-16-1-6-17(7-2-16)22(29)27-20-11-12-25-14-19(20)24/h1-12,14H,13,24H2,(H,26,28)(H,25,27,29)/b10-5+.
What are the key properties of N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide?
N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide has a molecular weight of 390.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-pyridinyl)-4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 44594108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).