(Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid

C18H22FN3O2 — CID 58866214

IUPAC(Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
SMILESCC(C)NC1(c2nc3cc(/C=C(\F)C(=O)O)ccc3n2C)CCC1
InChIInChI=1S/C18H22FN3O2/c1-11(2)21-18(7-4-8-18)17-20-14-10-12(9-13(19)16(23)24)5-6-15(14)22(17)3/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,23,24)/b13-9-
InChIKeyYSROQFGPSGJNAH-LCYFTJDESA-N
MW331.39 g/mol
LogP3.35
Rot. Bonds5

About (Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid

(Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid (PubChem CID 58866214) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
PubChem CID58866214
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid
SMILESCC(C)NC1(c2nc3cc(/C=C(\F)C(=O)O)ccc3n2C)CCC1
InChIInChI=1S/C18H22FN3O2/c1-11(2)21-18(7-4-8-18)17-20-14-10-12(9-13(19)16(23)24)5-6-15(14)22(17)3/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,23,24)/b13-9-
InChIKeyYSROQFGPSGJNAH-LCYFTJDESA-N
XLogP3.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid (CID 58866214) is (Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid is CC(C)NC1(c2nc3cc(/C=C(\F)C(=O)O)ccc3n2C)CCC1.
What is the InChIKey of (Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
The InChIKey is YSROQFGPSGJNAH-LCYFTJDESA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-11(2)21-18(7-4-8-18)17-20-14-10-12(9-13(19)16(23)24)5-6-15(14)22(17)3/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,23,24)/b13-9-.
What are the key properties of (Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid?
(Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-3-[1-methyl-2-[1-(propan-2-ylamino)cyclobutyl]benzimidazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 58866214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).