4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline

C26H25Cl2FN6O — CID 145231338

IUPAC4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline
SMILES[H]/N=C(/c1nc2ccc(N3CCCCC3)cc2[nH]1)c1cc(OC(C)c2c(Cl)cncc2Cl)c(F)cc1N
InChIInChI=1S/C26H25Cl2FN6O/c1-14(24-17(27)12-32-13-18(24)28)36-23-10-16(20(30)11-19(23)29)25(31)26-33-21-6-5-15(9-22(21)34-26)35-7-3-2-4-8-35/h5-6,9-14,31H,2-4,7-8,30H2,1H3,(H,33,34)/b31-25+
InChIKeyHFOLASLIIZRDFI-QCKNELIISA-N
MW527.43 g/mol
LogP6.53
Rot. Bonds6

About 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline

4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline (PubChem CID 145231338) has the molecular formula C26H25Cl2FN6O and a molecular weight of 527.43 g/mol. Its IUPAC name is 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline.

Molecular Properties

Compound Name4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline
PubChem CID145231338
Molecular FormulaC26H25Cl2FN6O
Molecular Weight527.43 g/mol
Exact Mass526.15
IUPAC Name4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline
SMILES[H]/N=C(/c1nc2ccc(N3CCCCC3)cc2[nH]1)c1cc(OC(C)c2c(Cl)cncc2Cl)c(F)cc1N
InChIInChI=1S/C26H25Cl2FN6O/c1-14(24-17(27)12-32-13-18(24)28)36-23-10-16(20(30)11-19(23)29)25(31)26-33-21-6-5-15(9-22(21)34-26)35-7-3-2-4-8-35/h5-6,9-14,31H,2-4,7-8,30H2,1H3,(H,33,34)/b31-25+
InChIKeyHFOLASLIIZRDFI-QCKNELIISA-N
XLogP6.53
TPSA103.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-[6-[3-(methylsulfonylmethyl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline
CID 167155998
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[3,5-difluoro-4-(2-methylsulfinyl-2,6-diazaspiro[3.3]heptan-6-yl)benzenecarboximidoyl]-5-methoxyaniline
CID 164565609
4-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-2-[6-(3,3-dimethylazetidin-1-yl)-5-fluoropyridine-3-carboximidoyl]-5-fluoroaniline
CID 167156134
[1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methanol
CID 171827770
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-fluoro-2-[6-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carboximidoyl]aniline
CID 170709073
(2R)-1-[5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-3-fluoro-2-pyridinyl]pyrrolidine-2-carbonitrile
CID 167156126
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-(4-methylpiperazin-1-yl)pyridine-3-carboximidoyl]aniline
CID 177139646
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[5-fluoro-6-[3-methyl-3-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)azetidin-1-yl]pyridine-3-carboximidoyl]aniline
CID 170708736
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-ethanimidoyl-5-methoxyaniline
CID 164565649
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(6-thiomorpholin-4-ylpyridine-3-carboximidoyl)aniline
CID 164566041
4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[6-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-(pyrrolidin-1-ylmethyl)azetidin-1-yl]-5-fluoropyridine-3-carboximidoyl]aniline
CID 171827757
1-[5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-3-fluoro-2-pyridinyl]-3-[(dimethylamino)methyl]azetidin-3-amine
CID 171827786

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline?
The IUPAC name of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline (CID 145231338) is 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline.
What is the SMILES notation for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline?
The canonical SMILES for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline is [H]/N=C(/c1nc2ccc(N3CCCCC3)cc2[nH]1)c1cc(OC(C)c2c(Cl)cncc2Cl)c(F)cc1N.
What is the InChIKey of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline?
The InChIKey is HFOLASLIIZRDFI-QCKNELIISA-N. The full InChI is InChI=1S/C26H25Cl2FN6O/c1-14(24-17(27)12-32-13-18(24)28)36-23-10-16(20(30)11-19(23)29)25(31)26-33-21-6-5-15(9-22(21)34-26)35-7-3-2-4-8-35/h5-6,9-14,31H,2-4,7-8,30H2,1H3,(H,33,34)/b31-25+.
What are the key properties of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline?
4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline has a molecular weight of 527.43 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-5-fluoro-2-(6-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)aniline is sourced from PubChem (CID 145231338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).