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

C27H30F2N4O — CID 20583402

IUPAC[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCCN(C[C@H]1CCCN1C(=O)c1cc(-c2ccc(F)c(F)c2)nc2ccccc12)N1CCCC1
InChIInChI=1S/C27H30F2N4O/c1-2-31(32-13-5-6-14-32)18-20-8-7-15-33(20)27(34)22-17-26(19-11-12-23(28)24(29)16-19)30-25-10-4-3-9-21(22)25/h3-4,9-12,16-17,20H,2,5-8,13-15,18H2,1H3/t20-/m1/s1
InChIKeyKTRHGUYTUWBFRZ-HXUWFJFHSA-N
MW464.56 g/mol
LogP5.12
Rot. Bonds6

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

[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 20583402) has the molecular formula C27H30F2N4O and a molecular weight of 464.56 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID20583402
Molecular FormulaC27H30F2N4O
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCCN(C[C@H]1CCCN1C(=O)c1cc(-c2ccc(F)c(F)c2)nc2ccccc12)N1CCCC1
InChIInChI=1S/C27H30F2N4O/c1-2-31(32-13-5-6-14-32)18-20-8-7-15-33(20)27(34)22-17-26(19-11-12-23(28)24(29)16-19)30-25-10-4-3-9-21(22)25/h3-4,9-12,16-17,20H,2,5-8,13-15,18H2,1H3/t20-/m1/s1
InChIKeyKTRHGUYTUWBFRZ-HXUWFJFHSA-N
XLogP5.12
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-difluorophenyl)quinolin-4-yl]-[2-[3-(dimethylamino)-1-(methylamino)propyl]pyrrolidin-1-yl]methanone
CID 18541089
[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 92606138
2-(3,4-difluorophenyl)quinoline-4-carboxylic acid
CID 4611633
[2-(4-bromophenyl)quinolin-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 4198467
[2-(3,4-dimethylphenyl)quinolin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1221554
(2-chloroquinolin-4-yl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60973317
[2-(dimethylamino)quinolin-4-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698521
[2-(1-ethylpyrazol-4-yl)quinolin-4-yl]-[(2R)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]methanone
CID 95047048
[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1022755
[2-(4-chlorophenyl)quinolin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 55488385
[2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(methylamino)quinolin-4-yl]methanone
CID 62173431
[2-(ethoxymethyl)pyrrolidin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 72873922

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone (CID 20583402) is [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone is CCN(C[C@H]1CCCN1C(=O)c1cc(-c2ccc(F)c(F)c2)nc2ccccc12)N1CCCC1.
What is the InChIKey of [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is KTRHGUYTUWBFRZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H30F2N4O/c1-2-31(32-13-5-6-14-32)18-20-8-7-15-33(20)27(34)22-17-26(19-11-12-23(28)24(29)16-19)30-25-10-4-3-9-21(22)25/h3-4,9-12,16-17,20H,2,5-8,13-15,18H2,1H3/t20-/m1/s1.
What are the key properties of [2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone?
[2-(3,4-difluorophenyl)quinolin-4-yl]-[(2R)-2-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 464.56 g/mol, XLogP of 5.12, 6 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-[[ethyl(pyrrolidin-1-yl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 20583402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).