1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C20H16ClF2N3O2 — CID 135280348

IUPAC1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc32)C1
InChIInChI=1S/C20H16ClF2N3O2/c1-2-16(28)25-7-6-11(9-25)26-10-24-20-14(26)8-12(21)17(19(20)23)18-13(22)4-3-5-15(18)27/h2-5,8,10-11,27H,1,6-7,9H2
InChIKeyQEPDDCNJHMSLFC-UHFFFAOYSA-N
MW403.82 g/mol
LogP4.30
Rot. Bonds3

About 1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135280348) has the molecular formula C20H16ClF2N3O2 and a molecular weight of 403.82 g/mol. Its IUPAC name is 1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135280348
Molecular FormulaC20H16ClF2N3O2
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc32)C1
InChIInChI=1S/C20H16ClF2N3O2/c1-2-16(28)25-7-6-11(9-25)26-10-24-20-14(26)8-12(21)17(19(20)23)18-13(22)4-3-5-15(18)27/h2-5,8,10-11,27H,1,6-7,9H2
InChIKeyQEPDDCNJHMSLFC-UHFFFAOYSA-N
XLogP4.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 135280472
6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one
CID 126491907
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[4-[5-chloro-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 137297894
1-[4-[5-chloro-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)-1-nitrosoazirino[2,3-b]quinolin-7-yl]piperazin-1-yl]prop-2-en-1-one
CID 155352454
1-[6-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 137227614
1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 137082372
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)methylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137095018
1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 160803631
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 137082371

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135280348) is 1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc32)C1.
What is the InChIKey of 1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QEPDDCNJHMSLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O2/c1-2-16(28)25-7-6-11(9-25)26-10-24-20-14(26)8-12(21)17(19(20)23)18-13(22)4-3-5-15(18)27/h2-5,8,10-11,27H,1,6-7,9H2.
What are the key properties of 1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 403.82 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-chloro-4-fluoro-5-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135280348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).