(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine

C16H21BrN4O — CID 129472805

IUPAC(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine
SMILESC[C@@H](Cn1cc(Br)cn1)N[C@H]1CCCO[C@@H]1c1ccncc1
InChIInChI=1S/C16H21BrN4O/c1-12(10-21-11-14(17)9-19-21)20-15-3-2-8-22-16(15)13-4-6-18-7-5-13/h4-7,9,11-12,15-16,20H,2-3,8,10H2,1H3/t12-,15-,16+/m0/s1
InChIKeyBNLRXLJETNPUCT-VBNZEHGJSA-N
MW365.28 g/mol
LogP2.94
Rot. Bonds5

About (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine

(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine (PubChem CID 129472805) has the molecular formula C16H21BrN4O and a molecular weight of 365.28 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine
PubChem CID129472805
Molecular FormulaC16H21BrN4O
Molecular Weight365.28 g/mol
Exact Mass364.09
IUPAC Name(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine
SMILESC[C@@H](Cn1cc(Br)cn1)N[C@H]1CCCO[C@@H]1c1ccncc1
InChIInChI=1S/C16H21BrN4O/c1-12(10-21-11-14(17)9-19-21)20-15-3-2-8-22-16(15)13-4-6-18-7-5-13/h4-7,9,11-12,15-16,20H,2-3,8,10H2,1H3/t12-,15-,16+/m0/s1
InChIKeyBNLRXLJETNPUCT-VBNZEHGJSA-N
XLogP2.94
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(3-Fluorophenyl)-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 118740141
1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine
CID 118747137
1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 118747252
US11535611, Example 58
CID 154640938
4-[(1-Ethylpyrazol-4-yl)methyl]-2-[6-(3-fluorophenyl)-2-pyridinyl]morpholine
CID 127250558
2-(4-bromopyrazol-1-yl)-N-methyl-N-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]acetamide
CID 136581880
[1-(5-fluoropyridin-2-yl)ethyl]({[(2S,3R)-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)oxolan-3-yl]methyl})amine
CID 137879067
cis-(1S,3R)-3-fluoro-N-[[4-(methoxymethyl)-1-methyl-5-(6-methyl-3-pyridinyl)pyrazol-3-yl]methyl]cyclopentan-1-amine
CID 68685173
3-[1-Fluoro-1-(pyridin-2-ylmethoxy)ethyl]-1-propan-2-yl-4,5,6,7-tetrahydroindazole
CID 90162057
(2R,3S,5R)-2-(2,5-difluoro-3-pyridinyl)-5-(2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
CID 117803906
N-methyl-2-[(2-methylpyrazol-3-yl)-phenylmethoxy]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]ethanamine
CID 121429592
(2R,3S)-5-(4-bromopyrazol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 124185483

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine?
The IUPAC name of (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine (CID 129472805) is (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine.
What is the SMILES notation for (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine?
The canonical SMILES for (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine is C[C@@H](Cn1cc(Br)cn1)N[C@H]1CCCO[C@@H]1c1ccncc1.
What is the InChIKey of (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine?
The InChIKey is BNLRXLJETNPUCT-VBNZEHGJSA-N. The full InChI is InChI=1S/C16H21BrN4O/c1-12(10-21-11-14(17)9-19-21)20-15-3-2-8-22-16(15)13-4-6-18-7-5-13/h4-7,9,11-12,15-16,20H,2-3,8,10H2,1H3/t12-,15-,16+/m0/s1.
What are the key properties of (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine?
(2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine has a molecular weight of 365.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-2-pyridin-4-yloxan-3-amine is sourced from PubChem (CID 129472805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).