4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile

C31H25FN10 — CID 134212036

About 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile

4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 134212036) has the molecular formula C31H25FN10 and a molecular weight of 556.61 g/mol. Its IUPAC name is 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134212036
• Molecular Formula: C31H25FN10
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.22
• IUPAC Name: 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: N#CC[C@@H](Nc1c(C#N)cnc2c(C#N)cc(NC(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc12)c1ccccc1
• InChI: InChI=1S/C31H25FN10/c32-28-9-6-20(16-36-28)31(27-18-42(41-40-27)24-7-8-24)38-23-12-21(14-34)29-25(13-23)30(22(15-35)17-37-29)39-26(10-11-33)19-4-2-1-3-5-19/h1-6,9,12-13,16-18,24,26,31,38,40-41H,7-8,10H2,(H,37,39)/t26-,31?/m1/s1
• InChIKey: RVJYJHMOSVPERW-SYQKMTEESA-N
• XLogP: 5.06
• TPSA: 148.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile (CID 134212036) is 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile is N#CC[C@@H](Nc1c(C#N)cnc2c(C#N)cc(NC(C3=CN(C4CC4)NN3)c3ccc(F)nc3)cc12)c1ccccc1.

What is the InChIKey of 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile?

The InChIKey is RVJYJHMOSVPERW-SYQKMTEESA-N. The full InChI is InChI=1S/C31H25FN10/c32-28-9-6-20(16-36-28)31(27-18-42(41-40-27)24-7-8-24)38-23-12-21(14-34)29-25(13-23)30(22(15-35)17-37-29)39-26(10-11-33)19-4-2-1-3-5-19/h1-6,9,12-13,16-18,24,26,31,38,40-41H,7-8,10H2,(H,37,39)/t26-,31?/m1/s1.

What are the key properties of 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile?

4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 556.61 g/mol, XLogP of 5.06, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-cyano-1-phenylethyl]amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-(6-fluoro-3-pyridinyl)methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134212036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).