1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine

C27H27FN6O2 — CID 123183633

IUPAC1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(Oc3cc(F)cc(OCc4cnc(C)n4C)c3)cc2)nn(C2CCCC2)c1N
InChIInChI=1S/C27H27FN6O2/c1-17-31-15-21(33(17)3)16-35-23-12-19(28)13-24(14-23)36-22-10-8-18(9-11-22)25-26(30-2)27(29)34(32-25)20-6-4-5-7-20/h8-15,20H,4-7,16,29H2,1,3H3
InChIKeyXVUWJCNANXGDSQ-UHFFFAOYSA-N
MW486.55 g/mol
LogP6.35
Rot. Bonds7

About 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine

1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine (PubChem CID 123183633) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine
PubChem CID123183633
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(Oc3cc(F)cc(OCc4cnc(C)n4C)c3)cc2)nn(C2CCCC2)c1N
InChIInChI=1S/C27H27FN6O2/c1-17-31-15-21(33(17)3)16-35-23-12-19(28)13-24(14-23)36-22-10-8-18(9-11-22)25-26(30-2)27(29)34(32-25)20-6-4-5-7-20/h8-15,20H,4-7,16,29H2,1,3H3
InChIKeyXVUWJCNANXGDSQ-UHFFFAOYSA-N
XLogP6.35
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695247
3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine
CID 123399651
4-isocyano-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)pyrazol-5-amine
CID 167362366
3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695153
5-amino-3-[4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 90075670
5-amino-3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazole-4-carbonitrile
CID 90075705
3-[4-[3-fluoro-5-(pyrazin-2-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90075700
3-[2-fluoro-4-[3-fluoro-5-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694639
1-(1-ethenylsulfinylpyrrolidin-3-yl)-3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 145192656
3-[4-[3-fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 72694434
3-cyclopentyl-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 72721685
2-[4-amino-3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanol;1-cyclopentyl-3-[4-[3-fluoro-5-[(6-methyl-3-pyridinyl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-cyclopentyl-3-[4-[3-fluoro-5-[(1-methylpyrrol-2-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-fluoro-5-[[1-(2-methoxyethyl)pyrrol-2-yl]methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 161478828

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine?
The IUPAC name of 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine (CID 123183633) is 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine.
What is the SMILES notation for 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine?
The canonical SMILES for 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine is [C-]#[N+]c1c(-c2ccc(Oc3cc(F)cc(OCc4cnc(C)n4C)c3)cc2)nn(C2CCCC2)c1N.
What is the InChIKey of 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine?
The InChIKey is XVUWJCNANXGDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-17-31-15-21(33(17)3)16-35-23-12-19(28)13-24(14-23)36-22-10-8-18(9-11-22)25-26(30-2)27(29)34(32-25)20-6-4-5-7-20/h8-15,20H,4-7,16,29H2,1,3H3.
What are the key properties of 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine?
1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine has a molecular weight of 486.55 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]-4-isocyanopyrazol-5-amine is sourced from PubChem (CID 123183633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).