5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid

C25H26F2N4O3 — CID 160894134

IUPAC5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid
SMILESCc1cn(-c2ccc(NC(c3ccc(C(=O)CCCC(=O)O)cc3)C3CC(F)(F)C3)cn2)cn1
InChIInChI=1S/C25H26F2N4O3/c1-16-14-31(15-29-16)22-10-9-20(13-28-22)30-24(19-11-25(26,27)12-19)18-7-5-17(6-8-18)21(32)3-2-4-23(33)34/h5-10,13-15,19,24,30H,2-4,11-12H2,1H3,(H,33,34)
InChIKeySOQLVRVOCZVFLA-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.21
Rot. Bonds10

About 5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid

5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid (PubChem CID 160894134) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid
PubChem CID160894134
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid
SMILESCc1cn(-c2ccc(NC(c3ccc(C(=O)CCCC(=O)O)cc3)C3CC(F)(F)C3)cn2)cn1
InChIInChI=1S/C25H26F2N4O3/c1-16-14-31(15-29-16)22-10-9-20(13-28-22)30-24(19-11-25(26,27)12-19)18-7-5-17(6-8-18)21(32)3-2-4-23(33)34/h5-10,13-15,19,24,30H,2-4,11-12H2,1H3,(H,33,34)
InChIKeySOQLVRVOCZVFLA-UHFFFAOYSA-N
XLogP5.21
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(4-methylimidazol-1-yl)-3-pyridinyl]ethanone
CID 45096726
N-methyl-6-(4-methylimidazol-1-yl)pyridin-3-amine
CID 148986142
5-[4-[[cyclohexyl-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]phenyl]-5-oxopentanoic acid
CID 159402369
N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[5-(propanoylamino)-2-pyridinyl]imidazole-4-carboxamide
CID 95099085
5-[4-[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]anilino]-2-methylbutyl]phenyl]-5-oxopentanoic acid
CID 158603724
2-methyl-N-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]propanamide
CID 84582047
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid
CID 68851073
N-cyclopropyl-1-[5-(3-methylbutanoylamino)-2-pyridinyl]imidazole-4-carboxamide
CID 53156985
1-[4-[3-[4-[(4-fluoroanilino)-(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]-2-methylpropan-1-one
CID 19772098
ethyl 3-[[4-[(3,3-dimethylcyclobutyl)-[[2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]amino]methyl]benzoyl]amino]prop-2-enoate
CID 131731954
5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid
CID 159577993

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid (CID 160894134) is 5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid is Cc1cn(-c2ccc(NC(c3ccc(C(=O)CCCC(=O)O)cc3)C3CC(F)(F)C3)cn2)cn1.
What is the InChIKey of 5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid?
The InChIKey is SOQLVRVOCZVFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-16-14-31(15-29-16)22-10-9-20(13-28-22)30-24(19-11-25(26,27)12-19)18-7-5-17(6-8-18)21(32)3-2-4-23(33)34/h5-10,13-15,19,24,30H,2-4,11-12H2,1H3,(H,33,34).
What are the key properties of 5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid?
5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid has a molecular weight of 468.50 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3,3-difluorocyclobutyl)-[[6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]methyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 160894134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).