N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine

C20H20F2N4 — CID 97002523

IUPACN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine
SMILESCc1nc2ccccc2nc1NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H20F2N4/c1-13-20(25-19-5-3-2-4-18(19)24-13)23-11-14-8-9-26(12-14)15-6-7-16(21)17(22)10-15/h2-7,10,14H,8-9,11-12H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyDETGPLJKMGUSTC-AWEZNQCLSA-N
MW354.40 g/mol
LogP4.15
Rot. Bonds4

About N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine

N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine (PubChem CID 97002523) has the molecular formula C20H20F2N4 and a molecular weight of 354.40 g/mol. Its IUPAC name is N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine.

Molecular Properties

Compound NameN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine
PubChem CID97002523
Molecular FormulaC20H20F2N4
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC NameN-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine
SMILESCc1nc2ccccc2nc1NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H20F2N4/c1-13-20(25-19-5-3-2-4-18(19)24-13)23-11-14-8-9-26(12-14)15-6-7-16(21)17(22)10-15/h2-7,10,14H,8-9,11-12H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyDETGPLJKMGUSTC-AWEZNQCLSA-N
XLogP4.15
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 133299085
4-[[(3-methylquinoxalin-2-yl)amino]methyl]cyclohexan-1-ol
CID 106130104
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate
CID 71884720
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418427
6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide
CID 133299090
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3,6-dimethylpyrazin-2-amine
CID 133468678
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 133405022
(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 97230791
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 75382980
3-methyl-N-(oxan-4-ylmethyl)quinoxalin-2-amine
CID 62350855

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine?
The IUPAC name of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine (CID 97002523) is N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine.
What is the SMILES notation for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine?
The canonical SMILES for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine is Cc1nc2ccccc2nc1NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine?
The InChIKey is DETGPLJKMGUSTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20F2N4/c1-13-20(25-19-5-3-2-4-18(19)24-13)23-11-14-8-9-26(12-14)15-6-7-16(21)17(22)10-15/h2-7,10,14H,8-9,11-12H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine?
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine has a molecular weight of 354.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine is sourced from PubChem (CID 97002523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).