(E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide

C21H25ClFN5O — CID 155016279

IUPAC(E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)C(=C/N)/C(N)=N/c1cc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIInChI=1S/C21H25ClFN5O/c1-4-7-26-21(29)15(10-24)20(25)28-19-9-18(27-11-16(19)12(2)3)14-8-13(22)5-6-17(14)23/h5-6,8-12H,4,7,24H2,1-3H3,(H,26,29)(H2,25,27,28)/b15-10+
InChIKeyAOPZVKSLHZHKPW-XNTDXEJSSA-N
MW417.92 g/mol
LogP4.02
Rot. Bonds7

About (E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide

(E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide (PubChem CID 155016279) has the molecular formula C21H25ClFN5O and a molecular weight of 417.92 g/mol. Its IUPAC name is (E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide
PubChem CID155016279
Molecular FormulaC21H25ClFN5O
Molecular Weight417.92 g/mol
Exact Mass417.17
IUPAC Name(E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)C(=C/N)/C(N)=N/c1cc(-c2cc(Cl)ccc2F)ncc1C(C)C
InChIInChI=1S/C21H25ClFN5O/c1-4-7-26-21(29)15(10-24)20(25)28-19-9-18(27-11-16(19)12(2)3)14-8-13(22)5-6-17(14)23/h5-6,8-12H,4,7,24H2,1-3H3,(H,26,29)(H2,25,27,28)/b15-10+
InChIKeyAOPZVKSLHZHKPW-XNTDXEJSSA-N
XLogP4.02
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

but-2-ene;4-[[2-(2,5-difluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-propylpyridine-3-carboxamide
CID 144881563
[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-3-pyridinyl]methanol
CID 118211486
5-aminopentan-2-one;4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-(4-oxopentyl)pyridine-3-carboxamide;4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 159179567
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355
N-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 118211266
N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carbohydrazide
CID 156784539
2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-N-[3-[(propan-2-yloxyamino)methyl]-4-pyridinyl]pyridin-4-amine
CID 140890170
2-[4-chloro-2-[1-(propylamino)ethyl]phenoxy]acetamide
CID 62074759
(E)-2,3-diamino-3-[2-amino-3-(5-chloro-2-hydroxyphenyl)phenyl]-N-propylprop-2-enamide
CID 143493520
4-amino-6-chloro-N-propylcinnoline-3-carboxamide
CID 14012335
(2Z,4Z)-N-[(2R)-butan-2-yl]-3-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-2-methyl-5-(methylideneamino)penta-2,4-dienamide
CID 166929444
(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide
CID 9095750

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide?
The IUPAC name of (E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide (CID 155016279) is (E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide is CCCNC(=O)C(=C/N)/C(N)=N/c1cc(-c2cc(Cl)ccc2F)ncc1C(C)C.
What is the InChIKey of (E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide?
The InChIKey is AOPZVKSLHZHKPW-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H25ClFN5O/c1-4-7-26-21(29)15(10-24)20(25)28-19-9-18(27-11-16(19)12(2)3)14-8-13(22)5-6-17(14)23/h5-6,8-12H,4,7,24H2,1-3H3,(H,26,29)(H2,25,27,28)/b15-10+.
What are the key properties of (E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide?
(E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide has a molecular weight of 417.92 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[N'-[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]carbamimidoyl]-N-propylprop-2-enamide is sourced from PubChem (CID 155016279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).