(1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine

C20H17FN4O — CID 164915889

IUPAC(1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine
SMILESCc1ccc(F)c(C[C@H](N)c2ncccc2-c2noc3ccccc23)n1
InChIInChI=1S/C20H17FN4O/c1-12-8-9-15(21)17(24-12)11-16(22)20-14(6-4-10-23-20)19-13-5-2-3-7-18(13)26-25-19/h2-10,16H,11,22H2,1H3/t16-/m0/s1
InChIKeyRJJOSMLEMMHKSC-INIZCTEOSA-N
MW348.38 g/mol
LogP3.97
Rot. Bonds4

About (1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine

(1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine (PubChem CID 164915889) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is (1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine
PubChem CID164915889
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name(1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine
SMILESCc1ccc(F)c(C[C@H](N)c2ncccc2-c2noc3ccccc23)n1
InChIInChI=1S/C20H17FN4O/c1-12-8-9-15(21)17(24-12)11-16(22)20-14(6-4-10-23-20)19-13-5-2-3-7-18(13)26-25-19/h2-10,16H,11,22H2,1H3/t16-/m0/s1
InChIKeyRJJOSMLEMMHKSC-INIZCTEOSA-N
XLogP3.97
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine with MolForge

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Related Compounds

6-fluoro-3-[1-[3-(5-fluoro-1H-indol-3-yl)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 141745660
5-[5-(3-Carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90665126
5-[3-(6-Carbamimidoyl-3-pyridinyl)-1,2-oxazol-5-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90665246
4-[3-(4-Fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
CID 16115351
7-(4-Methyl-3-pyridinyl)-3-phenyl-1,2-benzoxazole
CID 71515497
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)-1,2-benzoxazole
CID 71544317
US11306078, Example 4.033
CID 141678152
US10745401, Example 4
CID 146344053
US10745401, Example 119
CID 146344657
5-[5-(5-Carbamimidoyl-3-pyridinyl)-1,2-oxazol-3-yl]pyridine-2-carboximidamide;hydrochloride
CID 76317404
5-[3-(3-Carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90664632
5-[3-(4-Carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90664883

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine?
The IUPAC name of (1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine (CID 164915889) is (1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine.
What is the SMILES notation for (1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine?
The canonical SMILES for (1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine is Cc1ccc(F)c(C[C@H](N)c2ncccc2-c2noc3ccccc23)n1.
What is the InChIKey of (1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine?
The InChIKey is RJJOSMLEMMHKSC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17FN4O/c1-12-8-9-15(21)17(24-12)11-16(22)20-14(6-4-10-23-20)19-13-5-2-3-7-18(13)26-25-19/h2-10,16H,11,22H2,1H3/t16-/m0/s1.
What are the key properties of (1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine?
(1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine has a molecular weight of 348.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine is sourced from PubChem (CID 164915889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).