8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile

C30H27ClFN7 — CID 140819658

About 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile (PubChem CID 140819658) has the molecular formula C30H27ClFN7 and a molecular weight of 541.05 g/mol. Its IUPAC name is 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 140819658
• Molecular Formula: C30H27ClFN7
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.21
• IUPAC Name: 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(N[C@H](C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C30H27ClFN7/c1-18(19-5-3-2-4-6-19)35-28-21(15-33)16-34-30-25(28)13-23(14-26(30)31)36-29(20-7-9-22(32)10-8-20)27-17-39(38-37-27)24-11-12-24/h2-10,13-14,16-18,24,29,36-38H,11-12H2,1H3,(H,34,35)/t18-,29?/m1/s1/i29D
• InChIKey: WPIYYRITVTVJHE-HLXOXPEXSA-N
• XLogP: 6.55
• TPSA: 88.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile (CID 140819658) is 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(N[C@H](C)c3ccccc3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1.

What is the InChIKey of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?

The InChIKey is WPIYYRITVTVJHE-HLXOXPEXSA-N. The full InChI is InChI=1S/C30H27ClFN7/c1-18(19-5-3-2-4-6-19)35-28-21(15-33)16-34-30-25(28)13-23(14-26(30)31)36-29(20-7-9-22(32)10-8-20)27-17-39(38-37-27)24-11-12-24/h2-10,13-14,16-18,24,29,36-38H,11-12H2,1H3,(H,34,35)/t18-,29?/m1/s1/i29D.

What are the key properties of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile?

8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile has a molecular weight of 541.05 g/mol, XLogP of 6.55, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).