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

C23H16ClF3N6O — CID 163298610

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

6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 163298610) has the molecular formula C23H16ClF3N6O and a molecular weight of 484.87 g/mol. Its IUPAC name is 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile
• PubChem CID: 163298610
• Molecular Formula: C23H16ClF3N6O
• Molecular Weight: 484.87 g/mol
• Exact Mass: 484.10
• IUPAC Name: 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile
• SMILES: C[C@H](Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1nc(C2CC2)cnc1-c1ccc(C#N)cn1
• InChI: InChI=1S/C23H16ClF3N6O/c1-11(31-22-33-17-6-14(23(25,26)27)15(24)7-19(17)34-22)20-21(16-5-2-12(8-28)9-29-16)30-10-18(32-20)13-3-4-13/h2,5-7,9-11,13H,3-4H2,1H3,(H,31,33)/t11-/m0/s1
• InChIKey: WWOKEPGPXZBMRL-NSHDSACASA-N
• XLogP: 6.27
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.87
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile (CID 163298610) is 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile is C[C@H](Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1nc(C2CC2)cnc1-c1ccc(C#N)cn1.

What is the InChIKey of 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile?

The InChIKey is WWOKEPGPXZBMRL-NSHDSACASA-N. The full InChI is InChI=1S/C23H16ClF3N6O/c1-11(31-22-33-17-6-14(23(25,26)27)15(24)7-19(17)34-22)20-21(16-5-2-12(8-28)9-29-16)30-10-18(32-20)13-3-4-13/h2,5-7,9-11,13H,3-4H2,1H3,(H,31,33)/t11-/m0/s1.

What are the key properties of 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile?

6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 484.87 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(1S)-1-[[6-chloro-5-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]ethyl]-5-cyclopropylpyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 163298610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).