N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine

C17H19FN4O3 — CID 133360814

IUPACN-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESCOc1cc(N2CCC(CNc3ccccn3)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C17H19FN4O3/c1-25-16-9-14(15(22(23)24)8-13(16)18)21-7-5-12(11-21)10-20-17-4-2-3-6-19-17/h2-4,6,8-9,12H,5,7,10-11H2,1H3,(H,19,20)
InChIKeyGBUIFGHMJAJRIT-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.08
Rot. Bonds6

About N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine

N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine (PubChem CID 133360814) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
PubChem CID133360814
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC NameN-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESCOc1cc(N2CCC(CNc3ccccn3)C2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C17H19FN4O3/c1-25-16-9-14(15(22(23)24)8-13(16)18)21-7-5-12(11-21)10-20-17-4-2-3-6-19-17/h2-4,6,8-9,12H,5,7,10-11H2,1H3,(H,19,20)
InChIKeyGBUIFGHMJAJRIT-UHFFFAOYSA-N
XLogP3.08
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
CID 71934671
N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
CID 97064167
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 133360955
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360267
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
4-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methyl]-2,6-dimethylmorpholine
CID 133447843
1-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]methyl]azepane
CID 133378915
5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 133286080
N-[[(3S)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 99638683
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 103976874
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465324

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine (CID 133360814) is N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine is COc1cc(N2CCC(CNc3ccccn3)C2)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine?
The InChIKey is GBUIFGHMJAJRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-25-16-9-14(15(22(23)24)8-13(16)18)21-7-5-12(11-21)10-20-17-4-2-3-6-19-17/h2-4,6,8-9,12H,5,7,10-11H2,1H3,(H,19,20).
What are the key properties of N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine?
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine has a molecular weight of 346.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 133360814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).