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

C42H32FN7O3 — CID 164915419

IUPAC6-[(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
SMILESCOc1ccnc(C[C@H](N)c2ccc(-c3cccc4c(-c5ccccc5[C@@H](N)Cc5nc(C#N)ccc5F)noc34)cc2-c2noc3ccccc23)c1
InChIInChI=1S/C42H32FN7O3/c1-51-27-17-18-47-26(20-27)21-36(45)30-15-13-24(19-34(30)41-32-9-4-5-12-39(32)52-49-41)28-10-6-11-33-40(50-53-42(28)33)31-8-3-2-7-29(31)37(46)22-38-35(43)16-14-25(23-44)48-38/h2-20,36-37H,21-22,45-46H2,1H3/t36-,37-/m0/s1
InChIKeyAGYUKAFSOOSNRD-BCRBLDSWSA-N
MW701.76 g/mol
LogP8.26
Rot. Bonds10

About 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

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 (PubChem CID 164915419) has the molecular formula C42H32FN7O3 and a molecular weight of 701.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID164915419
Molecular FormulaC42H32FN7O3
Molecular Weight701.76 g/mol
Exact Mass701.26
IUPAC Name6-[(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
SMILESCOc1ccnc(C[C@H](N)c2ccc(-c3cccc4c(-c5ccccc5[C@@H](N)Cc5nc(C#N)ccc5F)noc34)cc2-c2noc3ccccc23)c1
InChIInChI=1S/C42H32FN7O3/c1-51-27-17-18-47-26(20-27)21-36(45)30-15-13-24(19-34(30)41-32-9-4-5-12-39(32)52-49-41)28-10-6-11-33-40(50-53-42(28)33)31-8-3-2-7-29(31)37(46)22-38-35(43)16-14-25(23-44)48-38/h2-20,36-37H,21-22,45-46H2,1H3/t36-,37-/m0/s1
InChIKeyAGYUKAFSOOSNRD-BCRBLDSWSA-N
XLogP8.26
TPSA162.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.76
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide
CID 25206378
1-[6-[(4-fluorophenoxy)methyl]-3-[2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-7-yl]-N,N-dimethylmethanamine
CID 58019020
3-[4-[2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-methoxypyridine-4-carboxamide
CID 66741669
2-[4-[2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-1-(2-methoxy-4-pyridinyl)ethanone
CID 161514688
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
US20240190854, Example 37
CID 164915314
US20240190854, Example 70
CID 164915315
US20240190854, Example 82
CID 164915324
US20240190854, Example 36
CID 164915340
US20240190854, Example 93
CID 164915365
US20240190854, Example 29
CID 164915379
US20240190854, Example 115
CID 164915485

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccnc(C[C@H](N)c2ccc(-c3cccc4c(-c5ccccc5[C@@H](N)Cc5nc(C#N)ccc5F)noc34)cc2-c2noc3ccccc23)c1.
What is the InChIKey of 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?
The InChIKey is AGYUKAFSOOSNRD-BCRBLDSWSA-N. The full InChI is InChI=1S/C42H32FN7O3/c1-51-27-17-18-47-26(20-27)21-36(45)30-15-13-24(19-34(30)41-32-9-4-5-12-39(32)52-49-41)28-10-6-11-33-40(50-53-42(28)33)31-8-3-2-7-29(31)37(46)22-38-35(43)16-14-25(23-44)48-38/h2-20,36-37H,21-22,45-46H2,1H3/t36-,37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 701.76 g/mol, XLogP of 8.26, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164915419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).