[4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide

C28H31FN8O2 — CID 178013396

IUPAC[4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide
SMILESCc1c(-c2cc(OCC(C)(O)c3ccc(F)cn3)c3c(c2)ncn3C2CC2)nnn1C1CCC(NC#N)CC1
InChIInChI=1S/C28H31FN8O2/c1-17-26(34-35-37(17)22-6-4-20(5-7-22)32-15-30)18-11-23-27(36(16-33-23)21-8-9-21)24(12-18)39-14-28(2,38)25-10-3-19(29)13-31-25/h3,10-13,16,20-22,32,38H,4-9,14H2,1-2H3
InChIKeyVOPSLSGNMBVSGP-UHFFFAOYSA-N
MW530.61 g/mol
LogP4.31
Rot. Bonds8

About [4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide

[4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide (PubChem CID 178013396) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is [4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide.

Molecular Properties

Compound Name[4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide
PubChem CID178013396
Molecular FormulaC28H31FN8O2
Molecular Weight530.61 g/mol
Exact Mass530.26
IUPAC Name[4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide
SMILESCc1c(-c2cc(OCC(C)(O)c3ccc(F)cn3)c3c(c2)ncn3C2CC2)nnn1C1CCC(NC#N)CC1
InChIInChI=1S/C28H31FN8O2/c1-17-26(34-35-37(17)22-6-4-20(5-7-22)32-15-30)18-11-23-27(36(16-33-23)21-8-9-21)24(12-18)39-14-28(2,38)25-10-3-19(29)13-31-25/h3,10-13,16,20-22,32,38H,4-9,14H2,1-2H3
InChIKeyVOPSLSGNMBVSGP-UHFFFAOYSA-N
XLogP4.31
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide?
The IUPAC name of [4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide (CID 178013396) is [4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide.
What is the SMILES notation for [4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide?
The canonical SMILES for [4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide is Cc1c(-c2cc(OCC(C)(O)c3ccc(F)cn3)c3c(c2)ncn3C2CC2)nnn1C1CCC(NC#N)CC1.
What is the InChIKey of [4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide?
The InChIKey is VOPSLSGNMBVSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-17-26(34-35-37(17)22-6-4-20(5-7-22)32-15-30)18-11-23-27(36(16-33-23)21-8-9-21)24(12-18)39-14-28(2,38)25-10-3-19(29)13-31-25/h3,10-13,16,20-22,32,38H,4-9,14H2,1-2H3.
What are the key properties of [4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide?
[4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide has a molecular weight of 530.61 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-cyclopropyl-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]cyclohexyl]cyanamide is sourced from PubChem (CID 178013396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).