6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile

C40H30FN9O2 — CID 164915860

IUPAC6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile
SMILESCc1ccc(C#N)nc1C[C@H](N)c1ncccc1-c1noc2c(-c3cnc([C@@H](N)Cc4ncccc4F)c(-c4noc5ccccc45)c3)cccc12
InChIInChI=1S/C40H30FN9O2/c1-22-13-14-24(20-42)48-33(22)18-31(43)38-27(10-5-16-46-38)37-28-9-4-8-25(40(28)52-50-37)23-17-29(36-26-7-2-3-12-35(26)51-49-36)39(47-21-23)32(44)19-34-30(41)11-6-15-45-34/h2-17,21,31-32H,18-19,43-44H2,1H3/t31-,32-/m0/s1
InChIKeyIHCGTHREDVPQOC-ACHIHNKUSA-N
MW687.74 g/mol
LogP7.35
Rot. Bonds9

About 6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile

6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile (PubChem CID 164915860) has the molecular formula C40H30FN9O2 and a molecular weight of 687.74 g/mol. Its IUPAC name is 6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile
PubChem CID164915860
Molecular FormulaC40H30FN9O2
Molecular Weight687.74 g/mol
Exact Mass687.25
IUPAC Name6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile
SMILESCc1ccc(C#N)nc1C[C@H](N)c1ncccc1-c1noc2c(-c3cnc([C@@H](N)Cc4ncccc4F)c(-c4noc5ccccc45)c3)cccc12
InChIInChI=1S/C40H30FN9O2/c1-22-13-14-24(20-42)48-33(22)18-31(43)38-27(10-5-16-46-38)37-28-9-4-8-25(40(28)52-50-37)23-17-29(36-26-7-2-3-12-35(26)51-49-36)39(47-21-23)32(44)19-34-30(41)11-6-15-45-34/h2-17,21,31-32H,18-19,43-44H2,1H3/t31-,32-/m0/s1
InChIKeyIHCGTHREDVPQOC-ACHIHNKUSA-N
XLogP7.35
TPSA179.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.74
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

US20250304549, Example 236
CID 176296185
1-[3-(3-Fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine
CID 118057691
N-[(1S)-1-[5-[4-[(2S)-2-[3-(3-cyanophenyl)-2-pyridinyl]-2-[(2-indol-1-ylacetyl)amino]ethyl]-2,6-difluorophenyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-fluoro-1H-indol-3-yl)acetamide
CID 135215807
6-[(2S)-2-amino-2-[2-[7-[4-[(1S)-1-amino-2-(4-methoxy-2-pyridinyl)ethyl]-3-(1,2-benzoxazol-3-yl)phenyl]-1,2-benzoxazol-3-yl]phenyl]ethyl]-5-fluoropyridine-2-carbonitrile
CID 164915419
(1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-2-pyridinyl)ethanamine
CID 164915846
(1S)-1-[3-(1,2-benzoxazol-3-yl)-2-pyridinyl]-2-(3-fluoro-6-methyl-2-pyridinyl)ethanamine
CID 164915889
3-[6-[(2S)-2-amino-2-[1-[[3-[5-[3-[2-[(1S)-1-amino-2-(3-fluoro-6-methyl-2-pyridinyl)ethyl]-3-pyridinyl]-1,2-benzoxazol-7-yl]-2-[(1S)-1-amino-2-pyridin-2-ylethyl]-3-pyridinyl]indazol-1-yl]methyl]-3-(1,2-benzoxazol-3-yl)pyridin-1-ium-2-yl]ethyl]-2-pyridinyl]-N,N-dimethylpropanamide
CID 164915897
3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoyl]-1H-indole-5-carbonitrile
CID 176905342
4-[3-[(5-Chloro-2-pyridinyl)methyl]-1,2-benzoxazol-6-yl]-7-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 177220445
US20240190854, Example 37
CID 164915314
US20240190854, Example 93
CID 164915365
US20240190854, Example 80
CID 164915700

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile?
The IUPAC name of 6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile (CID 164915860) is 6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile?
The canonical SMILES for 6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile is Cc1ccc(C#N)nc1C[C@H](N)c1ncccc1-c1noc2c(-c3cnc([C@@H](N)Cc4ncccc4F)c(-c4noc5ccccc45)c3)cccc12.
What is the InChIKey of 6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile?
The InChIKey is IHCGTHREDVPQOC-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H30FN9O2/c1-22-13-14-24(20-42)48-33(22)18-31(43)38-27(10-5-16-46-38)37-28-9-4-8-25(40(28)52-50-37)23-17-29(36-26-7-2-3-12-35(26)51-49-36)39(47-21-23)32(44)19-34-30(41)11-6-15-45-34/h2-17,21,31-32H,18-19,43-44H2,1H3/t31-,32-/m0/s1.
What are the key properties of 6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile?
6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile has a molecular weight of 687.74 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-amino-2-[3-[7-[6-[(1S)-1-amino-2-(3-fluoro-2-pyridinyl)ethyl]-5-(1,2-benzoxazol-3-yl)-3-pyridinyl]-1,2-benzoxazol-3-yl]-2-pyridinyl]ethyl]-5-methylpyridine-2-carbonitrile is sourced from PubChem (CID 164915860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).