N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine

C18H24FN3O2 — CID 120916561

IUPACN-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine
SMILESCOCc1cc(CNC[C@@H]2CCO[C@H]2c2ccnn2C)ccc1F
InChIInChI=1S/C18H24FN3O2/c1-22-17(5-7-21-22)18-14(6-8-24-18)11-20-10-13-3-4-16(19)15(9-13)12-23-2/h3-5,7,9,14,18,20H,6,8,10-12H2,1-2H3/t14-,18+/m0/s1
InChIKeyOICRDGDOHJFXHV-KBXCAEBGSA-N
MW333.41 g/mol
LogP2.57
Rot. Bonds7

About N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine

N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine (PubChem CID 120916561) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine
PubChem CID120916561
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC NameN-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine
SMILESCOCc1cc(CNC[C@@H]2CCO[C@H]2c2ccnn2C)ccc1F
InChIInChI=1S/C18H24FN3O2/c1-22-17(5-7-21-22)18-14(6-8-24-18)11-20-10-13-3-4-16(19)15(9-13)12-23-2/h3-5,7,9,14,18,20H,6,8,10-12H2,1-2H3/t14-,18+/m0/s1
InChIKeyOICRDGDOHJFXHV-KBXCAEBGSA-N
XLogP2.57
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Cizolirtine
CID 132412
1-[5-[(4R,6S,7R)-6-amino-7-(2,5-difluorophenyl)oxepan-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-2-methylpropan-2-ol
CID 89728262
Cizolirtine, (+)-
CID 3037765
N-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
CID 84587706
N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
CID 118744919
N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine
CID 118746330
1-[2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 118746920
Ethanamine, N,N-dimethyl-2-((S)-(1-methyl-1H-pyrazol-5-yl)phenylmethoxy)-
CID 10220803
rac-(2R,3R)-2-(1-phenyl-1H-pyrazol-5-yl)oxolan-3-amine hydrochloride
CID 121553789
rac-(2R,3R)-2-(1-phenyl-1H-pyrazol-5-yl)oxolan-3-amine, trans
CID 121553788
1-[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 125419518
(2R,3R)-N-[1-(2,4-difluorophenyl)ethyl]-2-(2-propan-2-ylpyrazol-3-yl)oxane-3-carboxamide
CID 126800314

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine (CID 120916561) is N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine is COCc1cc(CNC[C@@H]2CCO[C@H]2c2ccnn2C)ccc1F.
What is the InChIKey of N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine?
The InChIKey is OICRDGDOHJFXHV-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-22-17(5-7-21-22)18-14(6-8-24-18)11-20-10-13-3-4-16(19)15(9-13)12-23-2/h3-5,7,9,14,18,20H,6,8,10-12H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine?
N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine has a molecular weight of 333.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 120916561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).