2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide

C23H29FN8O — CID 153359456

IUPAC2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide
SMILES[H]/N=C(\C(C)C)N(NN)c1cccc(NC(=O)c2cc(-c3cn(C(C)C)cn3)c(C)cc2F)n1
InChIInChI=1S/C23H29FN8O/c1-13(2)22(25)32(30-26)21-8-6-7-20(28-21)29-23(33)17-10-16(15(5)9-18(17)24)19-11-31(12-27-19)14(3)4/h6-14,25,30H,26H2,1-5H3,(H,28,29,33)/b25-22+
InChIKeyNMBMHHOBAWSFJI-YYDJUVGSSA-N
MW452.54 g/mol
LogP4.04
Rot. Bonds7

About 2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide

2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide (PubChem CID 153359456) has the molecular formula C23H29FN8O and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide
PubChem CID153359456
Molecular FormulaC23H29FN8O
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide
SMILES[H]/N=C(\C(C)C)N(NN)c1cccc(NC(=O)c2cc(-c3cn(C(C)C)cn3)c(C)cc2F)n1
InChIInChI=1S/C23H29FN8O/c1-13(2)22(25)32(30-26)21-8-6-7-20(28-21)29-23(33)17-10-16(15(5)9-18(17)24)19-11-31(12-27-19)14(3)4/h6-14,25,30H,26H2,1-5H3,(H,28,29,33)/b25-22+
InChIKeyNMBMHHOBAWSFJI-YYDJUVGSSA-N
XLogP4.04
TPSA124.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-[aminomethyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzamide;molecular hydrogen
CID 142472157
N-[6-[amino(2-methylpropanehydrazonoyl)amino]-2-pyridinyl]-5-methyl-4-(1-propan-2-ylimidazol-4-yl)pyridine-2-carboxamide
CID 153359381
2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide
CID 159186223
5-(4-cyclopropylimidazol-1-yl)-N-[6-(dihydrazinylmethyl)-2-pyridinyl]-2-fluoro-4-methylbenzamide
CID 142472118
3-fluoro-N-[6-(2-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide
CID 159068821
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 71245288
5-(4-cyclopropylimidazol-1-yl)-N-[6-(5,5-dimethyl-6,7-dihydropyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide
CID 142417486
2-(2-cyclopropyloxyethyl)-5-fluoro-N-[6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)-2-pyridinyl]indazole-6-carboxamide
CID 154991723
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]benzamide
CID 142472165
N-[6-[amino(2-methylpropanehydrazonoyl)amino]-2-pyridinyl]-5-(1-cyclopropylpyrazol-4-yl)-2-methoxy-4-methylbenzamide
CID 153359407
6-[[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl]amino]-N-[(E)-dimethylaminomethylideneamino]pyridine-2-carboxamide
CID 155148594
5-[2-(cyclopropylcarbamoyl)cyclopropyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 146402864

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide?
The IUPAC name of 2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide (CID 153359456) is 2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide is [H]/N=C(\C(C)C)N(NN)c1cccc(NC(=O)c2cc(-c3cn(C(C)C)cn3)c(C)cc2F)n1.
What is the InChIKey of 2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide?
The InChIKey is NMBMHHOBAWSFJI-YYDJUVGSSA-N. The full InChI is InChI=1S/C23H29FN8O/c1-13(2)22(25)32(30-26)21-8-6-7-20(28-21)29-23(33)17-10-16(15(5)9-18(17)24)19-11-31(12-27-19)14(3)4/h6-14,25,30H,26H2,1-5H3,(H,28,29,33)/b25-22+.
What are the key properties of 2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide?
2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide has a molecular weight of 452.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[hydrazinyl(2-methylpropanimidoyl)amino]-2-pyridinyl]-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzamide is sourced from PubChem (CID 153359456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).