ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate

C19H21F2N3O2 — CID 71884720

IUPACethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCC2CCN(c3ccc(F)c(F)c3)C2)nc1
InChIInChI=1S/C19H21F2N3O2/c1-2-26-19(25)14-3-6-18(23-11-14)22-10-13-7-8-24(12-13)15-4-5-16(20)17(21)9-15/h3-6,9,11,13H,2,7-8,10,12H2,1H3,(H,22,23)
InChIKeyVFASDZONFTXXSW-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.47
Rot. Bonds6

About ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate

ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate (PubChem CID 71884720) has the molecular formula C19H21F2N3O2 and a molecular weight of 361.39 g/mol. Its IUPAC name is ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate
PubChem CID71884720
Molecular FormulaC19H21F2N3O2
Molecular Weight361.39 g/mol
Exact Mass361.16
IUPAC Nameethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCC2CCN(c3ccc(F)c(F)c3)C2)nc1
InChIInChI=1S/C19H21F2N3O2/c1-2-26-19(25)14-3-6-18(23-11-14)22-10-13-7-8-24(12-13)15-4-5-16(20)17(21)9-15/h3-6,9,11,13H,2,7-8,10,12H2,1H3,(H,22,23)
InChIKeyVFASDZONFTXXSW-UHFFFAOYSA-N
XLogP3.47
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide
CID 133299090
ethyl 6-[(4-ethylcyclohexyl)methylamino]pyridine-3-carboxylate
CID 63541483
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
2-cyclopropyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 133299085
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-methylquinoxalin-2-amine
CID 97002523
ethyl 6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 62371889
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
methyl 2-amino-3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981608
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
ethyl 6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 115657940
2-tert-butyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 133405022
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate (CID 71884720) is ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate is CCOC(=O)c1ccc(NCC2CCN(c3ccc(F)c(F)c3)C2)nc1.
What is the InChIKey of ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate?
The InChIKey is VFASDZONFTXXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O2/c1-2-26-19(25)14-3-6-18(23-11-14)22-10-13-7-8-24(12-13)15-4-5-16(20)17(21)9-15/h3-6,9,11,13H,2,7-8,10,12H2,1H3,(H,22,23).
What are the key properties of ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate?
ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 71884720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).