[1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol

C26H28F3N3O2 — CID 11271385

IUPAC[1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol
SMILESCOc1ccc2ncc(F)c(CCNC3(CO)CCN(C/C=C/c4cc(F)ccc4F)C3)c2c1
InChIInChI=1S/C26H28F3N3O2/c1-34-20-5-7-25-22(14-20)21(24(29)15-30-25)8-10-31-26(17-33)9-12-32(16-26)11-2-3-18-13-19(27)4-6-23(18)28/h2-7,13-15,31,33H,8-12,16-17H2,1H3/b3-2+
InChIKeyDPOSJVPLSUKTBZ-NSCUHMNNSA-N
MW471.52 g/mol
LogP3.94
Rot. Bonds9

About [1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol

[1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol (PubChem CID 11271385) has the molecular formula C26H28F3N3O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is [1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol
PubChem CID11271385
Molecular FormulaC26H28F3N3O2
Molecular Weight471.52 g/mol
Exact Mass471.21
IUPAC Name[1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol
SMILESCOc1ccc2ncc(F)c(CCNC3(CO)CCN(C/C=C/c4cc(F)ccc4F)C3)c2c1
InChIInChI=1S/C26H28F3N3O2/c1-34-20-5-7-25-22(14-20)21(24(29)15-30-25)8-10-31-26(17-33)9-12-32(16-26)11-2-3-18-13-19(27)4-6-23(18)28/h2-7,13-15,31,33H,8-12,16-17H2,1H3/b3-2+
InChIKeyDPOSJVPLSUKTBZ-NSCUHMNNSA-N
XLogP3.94
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate
CID 11352113
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid
CID 22469410
N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine
CID 69070647
2-[[3-(2,5-difluorophenyl)prop-2-enyl-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid
CID 69309640
2-[[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-methylamino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoic acid
CID 11526102
1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid
CID 91551350
ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
CID 22471106
ethyl 2-[[3-(2,5-difluorophenyl)prop-2-enyl-(2-hydroxyethyl)amino]methyl]-5-(3-fluoro-6-methoxyquinolin-4-yl)pentanoate
CID 91186222
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluoroanilino)ethyl]piperidin-4-yl]acetic acid
CID 22470168
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 22468616
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
CID 22470665
(1S)-2-[(2S,5R,6S)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(hydroxymethyl)oxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 24783377

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol?
The IUPAC name of [1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol (CID 11271385) is [1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol is COc1ccc2ncc(F)c(CCNC3(CO)CCN(C/C=C/c4cc(F)ccc4F)C3)c2c1.
What is the InChIKey of [1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol?
The InChIKey is DPOSJVPLSUKTBZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H28F3N3O2/c1-34-20-5-7-25-22(14-20)21(24(29)15-30-25)8-10-31-26(17-33)9-12-32(16-26)11-2-3-18-13-19(27)4-6-23(18)28/h2-7,13-15,31,33H,8-12,16-17H2,1H3/b3-2+.
What are the key properties of [1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol?
[1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol has a molecular weight of 471.52 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 11271385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).