5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone

C34H30F2N6O3 — CID 159126927

IUPAC5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1.CC(=O)c1cncc(C(=O)Nc2ccc(F)cc2NC2CC2)c1
InChIInChI=1S/C17H16FN3O2.C17H14FN3O/c1-10(22)11-6-12(9-19-8-11)17(23)21-15-5-2-13(18)7-16(15)20-14-3-4-14;1-10(22)11-6-12(9-19-8-11)17-20-15-5-2-13(18)7-16(15)21(17)14-3-4-14/h2,5-9,14,20H,3-4H2,1H3,(H,21,23);2,5-9,14H,3-4H2,1H3
InChIKeyKGJZFZGGUBNEFK-UHFFFAOYSA-N
MW608.65 g/mol
LogP7.02
Rot. Bonds8

About 5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone

5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone (PubChem CID 159126927) has the molecular formula C34H30F2N6O3 and a molecular weight of 608.65 g/mol. Its IUPAC name is 5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone
PubChem CID159126927
Molecular FormulaC34H30F2N6O3
Molecular Weight608.65 g/mol
Exact Mass608.23
IUPAC Name5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone
SMILESCC(=O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1.CC(=O)c1cncc(C(=O)Nc2ccc(F)cc2NC2CC2)c1
InChIInChI=1S/C17H16FN3O2.C17H14FN3O/c1-10(22)11-6-12(9-19-8-11)17(23)21-15-5-2-13(18)7-16(15)20-14-3-4-14;1-10(22)11-6-12(9-19-8-11)17-20-15-5-2-13(18)7-16(15)21(17)14-3-4-14/h2,5-9,14,20H,3-4H2,1H3,(H,21,23);2,5-9,14H,3-4H2,1H3
InChIKeyKGJZFZGGUBNEFK-UHFFFAOYSA-N
XLogP7.02
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 56965952
6-fluoro-3-[5-(pyridine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-quinolin-2-one
CID 135980540
6-(7-Fluoro-6-pyridin-4-ylbenzimidazol-1-yl)pyridine-3-carboxamide
CID 146315904
N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 52945460
N-[(1S)-3-[(1R,5S)-3-(5-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 52946705
N-[(1S)-3-[(1R,5S)-3-(6-fluoro-2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-fluorophenyl)propyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 52947897
MNK inhibitor 9
CID 127047444
5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylimidazo[1,2-a]pyridine-8-carboxamide
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CID 45268470
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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone?
The IUPAC name of 5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone (CID 159126927) is 5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone is CC(=O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1.CC(=O)c1cncc(C(=O)Nc2ccc(F)cc2NC2CC2)c1.
What is the InChIKey of 5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone?
The InChIKey is KGJZFZGGUBNEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2.C17H14FN3O/c1-10(22)11-6-12(9-19-8-11)17(23)21-15-5-2-13(18)7-16(15)20-14-3-4-14;1-10(22)11-6-12(9-19-8-11)17-20-15-5-2-13(18)7-16(15)21(17)14-3-4-14/h2,5-9,14,20H,3-4H2,1H3,(H,21,23);2,5-9,14H,3-4H2,1H3.
What are the key properties of 5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone?
5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone has a molecular weight of 608.65 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[2-(cyclopropylamino)-4-fluorophenyl]pyridine-3-carboxamide;1-[5-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 159126927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).