1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea

C27H28ClFN6O — CID 86299498

IUPAC1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea
SMILESCNC(=O)NC1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)CC1
InChIInChI=1S/C27H28ClFN6O/c1-30-27(36)34-21-8-6-20(7-9-21)33-26-13-22(23(28)14-31-26)18-5-10-24-25(12-18)35(16-32-24)15-17-3-2-4-19(29)11-17/h2-5,10-14,16,20-21H,6-9,15H2,1H3,(H,31,33)(H2,30,34,36)
InChIKeyPEHFUUUMBBESOZ-UHFFFAOYSA-N
MW507.01 g/mol
LogP5.59
Rot. Bonds6

About 1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea

1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea (PubChem CID 86299498) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea
PubChem CID86299498
Molecular FormulaC27H28ClFN6O
Molecular Weight507.01 g/mol
Exact Mass506.20
IUPAC Name1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea
SMILESCNC(=O)NC1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)CC1
InChIInChI=1S/C27H28ClFN6O/c1-30-27(36)34-21-8-6-20(7-9-21)33-26-13-22(23(28)14-31-26)18-5-10-24-25(12-18)35(16-32-24)15-17-3-2-4-19(29)11-17/h2-5,10-14,16,20-21H,6-9,15H2,1H3,(H,31,33)(H2,30,34,36)
InChIKeyPEHFUUUMBBESOZ-UHFFFAOYSA-N
XLogP5.59
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea?
The IUPAC name of 1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea (CID 86299498) is 1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea.
What is the SMILES notation for 1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea?
The canonical SMILES for 1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea is CNC(=O)NC1CCC(Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)CC1.
What is the InChIKey of 1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea?
The InChIKey is PEHFUUUMBBESOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c1-30-27(36)34-21-8-6-20(7-9-21)33-26-13-22(23(28)14-31-26)18-5-10-24-25(12-18)35(16-32-24)15-17-3-2-4-19(29)11-17/h2-5,10-14,16,20-21H,6-9,15H2,1H3,(H,31,33)(H2,30,34,36).
What are the key properties of 1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea?
1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea has a molecular weight of 507.01 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]cyclohexyl]-3-methylurea is sourced from PubChem (CID 86299498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).