[3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C36H35FN6O — CID 177143269

IUPAC[3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILES[H]/N=C(/c1cc(C(=O)N2CCC(c3nc4ccccc4n3C(C)c3ccccn3)CC2)ccc1Nc1cccc(F)c1)C1CC1
InChIInChI=1S/C36H35FN6O/c1-23(30-9-4-5-18-39-30)43-33-11-3-2-10-32(33)41-35(43)25-16-19-42(20-17-25)36(44)26-14-15-31(29(21-26)34(38)24-12-13-24)40-28-8-6-7-27(37)22-28/h2-11,14-15,18,21-25,38,40H,12-13,16-17,19-20H2,1H3/b38-34+
InChIKeyMHMATVUNLVRUDC-XCWGLRIOSA-N
MW586.72 g/mol
LogP7.72
Rot. Bonds8

About [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177143269) has the molecular formula C36H35FN6O and a molecular weight of 586.72 g/mol. Its IUPAC name is [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID177143269
Molecular FormulaC36H35FN6O
Molecular Weight586.72 g/mol
Exact Mass586.29
IUPAC Name[3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILES[H]/N=C(/c1cc(C(=O)N2CCC(c3nc4ccccc4n3C(C)c3ccccn3)CC2)ccc1Nc1cccc(F)c1)C1CC1
InChIInChI=1S/C36H35FN6O/c1-23(30-9-4-5-18-39-30)43-33-11-3-2-10-32(33)41-35(43)25-16-19-42(20-17-25)36(44)26-14-15-31(29(21-26)34(38)24-12-13-24)40-28-8-6-7-27(37)22-28/h2-11,14-15,18,21-25,38,40H,12-13,16-17,19-20H2,1H3/b38-34+
InChIKeyMHMATVUNLVRUDC-XCWGLRIOSA-N
XLogP7.72
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177143269) is [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is [H]/N=C(/c1cc(C(=O)N2CCC(c3nc4ccccc4n3C(C)c3ccccn3)CC2)ccc1Nc1cccc(F)c1)C1CC1.
What is the InChIKey of [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is MHMATVUNLVRUDC-XCWGLRIOSA-N. The full InChI is InChI=1S/C36H35FN6O/c1-23(30-9-4-5-18-39-30)43-33-11-3-2-10-32(33)41-35(43)25-16-19-42(20-17-25)36(44)26-14-15-31(29(21-26)34(38)24-12-13-24)40-28-8-6-7-27(37)22-28/h2-11,14-15,18,21-25,38,40H,12-13,16-17,19-20H2,1H3/b38-34+.
What are the key properties of [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
[3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 586.72 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropanecarboximidoyl)-4-(3-fluoroanilino)phenyl]-[4-[1-(1-pyridin-2-ylethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177143269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).