(2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine

C20H27FN4O2 — CID 129007096

IUPAC(2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
SMILESCn1cc([C@H]2OCCC[C@@H]2NCc2ccc(N3CCOCC3)c(F)c2)cn1
InChIInChI=1S/C20H27FN4O2/c1-24-14-16(13-23-24)20-18(3-2-8-27-20)22-12-15-4-5-19(17(21)11-15)25-6-9-26-10-7-25/h4-5,11,13-14,18,20,22H,2-3,6-10,12H2,1H3/t18-,20+/m0/s1
InChIKeyKNKBYXLRSFCGFI-AZUAARDMSA-N
MW374.46 g/mol
LogP2.41
Rot. Bonds5

About (2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine

(2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine (PubChem CID 129007096) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is (2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
PubChem CID129007096
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name(2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
SMILESCn1cc([C@H]2OCCC[C@@H]2NCc2ccc(N3CCOCC3)c(F)c2)cn1
InChIInChI=1S/C20H27FN4O2/c1-24-14-16(13-23-24)20-18(3-2-8-27-20)22-12-15-4-5-19(17(21)11-15)25-6-9-26-10-7-25/h4-5,11,13-14,18,20,22H,2-3,6-10,12H2,1H3/t18-,20+/m0/s1
InChIKeyKNKBYXLRSFCGFI-AZUAARDMSA-N
XLogP2.41
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]oxan-3-amine
CID 128968973
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]oxan-3-amine
CID 129007130
(2S,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylimidazol-2-yl)oxolan-3-amine
CID 128976408
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129336378
(2R,3S)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129001325
(2R,3S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129005833
(2R)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
CID 94616637
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136737
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]oxan-3-amine
CID 128967215
(2R,3S)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine
CID 129001673
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]-1-[(2S)-oxolan-2-yl]methanesulfonamide
CID 129333429
4-[2-fluoro-4-[(3R)-2-methyl-3-(1-methylpyrazol-4-yl)-3,4-dihydropyrazol-5-yl]phenyl]morpholine
CID 95265252

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The IUPAC name of (2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine (CID 129007096) is (2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The canonical SMILES for (2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine is Cn1cc([C@H]2OCCC[C@@H]2NCc2ccc(N3CCOCC3)c(F)c2)cn1.
What is the InChIKey of (2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine?
The InChIKey is KNKBYXLRSFCGFI-AZUAARDMSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-24-14-16(13-23-24)20-18(3-2-8-27-20)22-12-15-4-5-19(17(21)11-15)25-6-9-26-10-7-25/h4-5,11,13-14,18,20,22H,2-3,6-10,12H2,1H3/t18-,20+/m0/s1.
What are the key properties of (2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine?
(2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine has a molecular weight of 374.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-(1-methylpyrazol-4-yl)oxan-3-amine is sourced from PubChem (CID 129007096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).