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

C33H33ClFN7 — CID 147678440

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

8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyl-1-phenylpropyl)amino]quinoline-3-carbonitrile (PubChem CID 147678440) has the molecular formula C33H33ClFN7 and a molecular weight of 583.13 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyl-1-phenylpropyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyl-1-phenylpropyl)amino]quinoline-3-carbonitrile
• PubChem CID: 147678440
• Molecular Formula: C33H33ClFN7
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.25
• IUPAC Name: 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyl-1-phenylpropyl)amino]quinoline-3-carbonitrile
• SMILES: [2H][C@@](Nc1cc(Cl)c2ncc(C#N)c(NC(c3ccccc3)C(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C33H33ClFN7/c1-33(2,3)32(21-7-5-4-6-8-21)39-29-22(17-36)18-37-31-26(29)15-24(16-27(31)34)38-30(20-9-11-23(35)12-10-20)28-19-42(41-40-28)25-13-14-25/h4-12,15-16,18-19,25,30,32,38,40-41H,13-14H2,1-3H3,(H,37,39)/t30-,32?/m0/s1/i30D
• InChIKey: GOPYLOAKLWQXMS-ZHVOYQFFSA-N
• XLogP: 7.58
• TPSA: 88.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyl-1-phenylpropyl)amino]quinoline-3-carbonitrile (CID 147678440) is 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyl-1-phenylpropyl)amino]quinoline-3-carbonitrile.

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

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

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

The InChIKey is GOPYLOAKLWQXMS-ZHVOYQFFSA-N. The full InChI is InChI=1S/C33H33ClFN7/c1-33(2,3)32(21-7-5-4-6-8-21)39-29-22(17-36)18-37-31-26(29)15-24(16-27(31)34)38-30(20-9-11-23(35)12-10-20)28-19-42(41-40-28)25-13-14-25/h4-12,15-16,18-19,25,30,32,38,40-41H,13-14H2,1-3H3,(H,37,39)/t30-,32?/m0/s1/i30D.

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

8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyl-1-phenylpropyl)amino]quinoline-3-carbonitrile has a molecular weight of 583.13 g/mol, XLogP of 7.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyl-1-phenylpropyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 147678440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).