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

C29H22ClF4N7O — CID 159744571

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

8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(trifluoromethoxy)anilino]quinoline-3-carbonitrile (PubChem CID 159744571) has the molecular formula C29H22ClF4N7O and a molecular weight of 596.99 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(trifluoromethoxy)anilino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(trifluoromethoxy)anilino]quinoline-3-carbonitrile
• PubChem CID: 159744571
• Molecular Formula: C29H22ClF4N7O
• Molecular Weight: 596.99 g/mol
• Exact Mass: 596.16
• IUPAC Name: 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(trifluoromethoxy)anilino]quinoline-3-carbonitrile
• SMILES: [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccccc3OC(F)(F)F)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C29H22ClF4N7O/c30-22-12-19(37-27(16-5-7-18(31)8-6-16)24-15-41(40-39-24)20-9-10-20)11-21-26(17(13-35)14-36-28(21)22)38-23-3-1-2-4-25(23)42-29(32,33)34/h1-8,11-12,14-15,20,27,37,39-40H,9-10H2,(H,36,38)/t27-/m1/s1/i27D
• InChIKey: NCWOQVRASAEVQN-WNVHTIBRSA-N
• XLogP: 7.02
• TPSA: 97.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.99
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(trifluoromethoxy)anilino]quinoline-3-carbonitrile (CID 159744571) is 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(trifluoromethoxy)anilino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(trifluoromethoxy)anilino]quinoline-3-carbonitrile is [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3ccccc3OC(F)(F)F)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1.

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

The InChIKey is NCWOQVRASAEVQN-WNVHTIBRSA-N. The full InChI is InChI=1S/C29H22ClF4N7O/c30-22-12-19(37-27(16-5-7-18(31)8-6-16)24-15-41(40-39-24)20-9-10-20)11-21-26(17(13-35)14-36-28(21)22)38-23-3-1-2-4-25(23)42-29(32,33)34/h1-8,11-12,14-15,20,27,37,39-40H,9-10H2,(H,36,38)/t27-/m1/s1/i27D.

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

8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(trifluoromethoxy)anilino]quinoline-3-carbonitrile has a molecular weight of 596.99 g/mol, XLogP of 7.02, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(trifluoromethoxy)anilino]quinoline-3-carbonitrile is sourced from PubChem (CID 159744571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).