2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C18H22F2N4O2 — CID 90407508

IUPAC2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCNCC3CCC(F)(F)CC3)cn2)c1
InChIInChI=1S/C18H22F2N4O2/c19-18(20)4-1-13(2-5-18)10-21-7-8-24-11-16(23-12-24)15-9-14(17(25)26)3-6-22-15/h3,6,9,11-13,21H,1-2,4-5,7-8,10H2,(H,25,26)
InChIKeyLINOVANVVSYFAN-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.06
Rot. Bonds7

About 2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407508) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407508
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(CCNCC3CCC(F)(F)CC3)cn2)c1
InChIInChI=1S/C18H22F2N4O2/c19-18(20)4-1-13(2-5-18)10-21-7-8-24-11-16(23-12-24)15-9-14(17(25)26)3-6-22-15/h3,6,9,11-13,21H,1-2,4-5,7-8,10H2,(H,25,26)
InChIKeyLINOVANVVSYFAN-UHFFFAOYSA-N
XLogP3.06
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90407508) is 2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(CCNCC3CCC(F)(F)CC3)cn2)c1.
What is the InChIKey of 2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is LINOVANVVSYFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c19-18(20)4-1-13(2-5-18)10-21-7-8-24-11-16(23-12-24)15-9-14(17(25)26)3-6-22-15/h3,6,9,11-13,21H,1-2,4-5,7-8,10H2,(H,25,26).
What are the key properties of 2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4,4-difluorocyclohexyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).