[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone

C26H28F2N4O — CID 10182395

IUPAC[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(C[C@H]2CCCN2C(=O)c2cc(-c3ccc(F)c(F)c3)nc3ccccc23)CC1
InChIInChI=1S/C26H28F2N4O/c1-30-11-13-31(14-12-30)17-19-5-4-10-32(19)26(33)21-16-25(18-8-9-22(27)23(28)15-18)29-24-7-3-2-6-20(21)24/h2-3,6-9,15-16,19H,4-5,10-14,17H2,1H3/t19-/m1/s1
InChIKeySHXVFTYCWZMXCD-LJQANCHMSA-N
MW450.53 g/mol
LogP4.03
Rot. Bonds4

About [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone

[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 10182395) has the molecular formula C26H28F2N4O and a molecular weight of 450.53 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID10182395
Molecular FormulaC26H28F2N4O
Molecular Weight450.53 g/mol
Exact Mass450.22
IUPAC Name[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCN(C[C@H]2CCCN2C(=O)c2cc(-c3ccc(F)c(F)c3)nc3ccccc23)CC1
InChIInChI=1S/C26H28F2N4O/c1-30-11-13-31(14-12-30)17-19-5-4-10-32(19)26(33)21-16-25(18-8-9-22(27)23(28)15-18)29-24-7-3-2-6-20(21)24/h2-3,6-9,15-16,19H,4-5,10-14,17H2,1H3/t19-/m1/s1
InChIKeySHXVFTYCWZMXCD-LJQANCHMSA-N
XLogP4.03
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 10182395) is [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is CN1CCN(C[C@H]2CCCN2C(=O)c2cc(-c3ccc(F)c(F)c3)nc3ccccc23)CC1.
What is the InChIKey of [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is SHXVFTYCWZMXCD-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28F2N4O/c1-30-11-13-31(14-12-30)17-19-5-4-10-32(19)26(33)21-16-25(18-8-9-22(27)23(28)15-18)29-24-7-3-2-6-20(21)24/h2-3,6-9,15-16,19H,4-5,10-14,17H2,1H3/t19-/m1/s1.
What are the key properties of [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone?
[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 450.53 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 10182395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).