6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile

C21H14ClF3N6O — CID 163298616

IUPAC6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile
SMILESCc1cnc(-c2ccc(C#N)cn2)c([C@H](C)Nc2nc3cc(C(F)(F)F)cc(Cl)c3o2)n1
InChIInChI=1S/C21H14ClF3N6O/c1-10-8-28-18(15-4-3-12(7-26)9-27-15)17(29-10)11(2)30-20-31-16-6-13(21(23,24)25)5-14(22)19(16)32-20/h3-6,8-9,11H,1-2H3,(H,30,31)/t11-/m0/s1
InChIKeyYQYSYNUGUOXNME-NSHDSACASA-N
MW458.83 g/mol
LogP5.71
Rot. Bonds4

About 6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile

6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 163298616) has the molecular formula C21H14ClF3N6O and a molecular weight of 458.83 g/mol. Its IUPAC name is 6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile
PubChem CID163298616
Molecular FormulaC21H14ClF3N6O
Molecular Weight458.83 g/mol
Exact Mass458.09
IUPAC Name6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile
SMILESCc1cnc(-c2ccc(C#N)cn2)c([C@H](C)Nc2nc3cc(C(F)(F)F)cc(Cl)c3o2)n1
InChIInChI=1S/C21H14ClF3N6O/c1-10-8-28-18(15-4-3-12(7-26)9-27-15)17(29-10)11(2)30-20-31-16-6-13(21(23,24)25)5-14(22)19(16)32-20/h3-6,8-9,11H,1-2H3,(H,30,31)/t11-/m0/s1
InChIKeyYQYSYNUGUOXNME-NSHDSACASA-N
XLogP5.71
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.83
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile (CID 163298616) is 6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile is Cc1cnc(-c2ccc(C#N)cn2)c([C@H](C)Nc2nc3cc(C(F)(F)F)cc(Cl)c3o2)n1.
What is the InChIKey of 6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile?
The InChIKey is YQYSYNUGUOXNME-NSHDSACASA-N. The full InChI is InChI=1S/C21H14ClF3N6O/c1-10-8-28-18(15-4-3-12(7-26)9-27-15)17(29-10)11(2)30-20-31-16-6-13(21(23,24)25)5-14(22)19(16)32-20/h3-6,8-9,11H,1-2H3,(H,30,31)/t11-/m0/s1.
What are the key properties of 6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile?
6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 458.83 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1S)-1-[[7-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-methylpyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 163298616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).