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

C16H19F2N3O — CID 97336721

IUPAC(2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
SMILESCCn1cc(CN[C@H]2CCO[C@H]2c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C16H19F2N3O/c1-2-21-10-11(9-20-21)8-19-15-5-6-22-16(15)12-3-4-13(17)14(18)7-12/h3-4,7,9-10,15-16,19H,2,5-6,8H2,1H3/t15-,16-/m0/s1
InChIKeyAOJFQLGWZIHXED-HOTGVXAUSA-N
MW307.34 g/mol
LogP2.80
Rot. Bonds5

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

(2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine (PubChem CID 97336721) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
PubChem CID97336721
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name(2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
SMILESCCn1cc(CN[C@H]2CCO[C@H]2c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C16H19F2N3O/c1-2-21-10-11(9-20-21)8-19-15-5-6-22-16(15)12-3-4-13(17)14(18)7-12/h3-4,7,9-10,15-16,19H,2,5-6,8H2,1H3/t15-,16-/m0/s1
InChIKeyAOJFQLGWZIHXED-HOTGVXAUSA-N
XLogP2.80
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
CID 75445170
(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine
CID 129370432
(2S,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-2-pyridinyl)methyl]oxolan-3-amine
CID 97336740
(2R,3R)-2-(3,4-difluorophenyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]oxolan-3-amine
CID 99835495
(2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine
CID 99835530
(2S,3S)-2-(3,4-difluorophenyl)-N-[(2-methyl-3-pyridinyl)methyl]oxolan-3-amine
CID 97336733
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129342159
(2R,3S)-2-(3,4-difluorophenyl)-N-(furan-2-ylmethyl)oxolan-3-amine
CID 97336723
N-[(1-ethylpyrazol-4-yl)methyl]oxan-4-amine
CID 62125824
3-cyano-N-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-4-fluorobenzenesulfonamide
CID 129005444
N-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 82930291
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]oxan-3-amine
CID 129007130

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine?
The IUPAC name of (2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine (CID 97336721) is (2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine.
What is the SMILES notation for (2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine?
The canonical SMILES for (2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine is CCn1cc(CN[C@H]2CCO[C@H]2c2ccc(F)c(F)c2)cn1.
What is the InChIKey of (2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine?
The InChIKey is AOJFQLGWZIHXED-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H19F2N3O/c1-2-21-10-11(9-20-21)8-19-15-5-6-22-16(15)12-3-4-13(17)14(18)7-12/h3-4,7,9-10,15-16,19H,2,5-6,8H2,1H3/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine?
(2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine has a molecular weight of 307.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine is sourced from PubChem (CID 97336721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).