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

C28H31ClFN7O — CID 149010259

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

8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile (PubChem CID 149010259) has the molecular formula C28H31ClFN7O and a molecular weight of 537.06 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile
• PubChem CID: 149010259
• Molecular Formula: C28H31ClFN7O
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.23
• IUPAC Name: 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile
• SMILES: [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(N[C@@H](CO)C(C)(C)C)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C28H31ClFN7O/c1-28(2,3)24(15-38)34-25-17(12-31)13-32-27-21(25)10-19(11-22(27)29)33-26(16-4-6-18(30)7-5-16)23-14-37(36-35-23)20-8-9-20/h4-7,10-11,13-14,20,24,26,33,35-36,38H,8-9,15H2,1-3H3,(H,32,34)/t24-,26+/m0/s1/i26D
• InChIKey: QBJTWXMWSJFWBL-NWMMTVPUSA-N
• XLogP: 5.20
• TPSA: 108.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
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-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile (CID 149010259) is 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]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-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile is [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(N[C@@H](CO)C(C)(C)C)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-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile?

The InChIKey is QBJTWXMWSJFWBL-NWMMTVPUSA-N. The full InChI is InChI=1S/C28H31ClFN7O/c1-28(2,3)24(15-38)34-25-17(12-31)13-32-27-21(25)10-19(11-22(27)29)33-26(16-4-6-18(30)7-5-16)23-14-37(36-35-23)20-8-9-20/h4-7,10-11,13-14,20,24,26,33,35-36,38H,8-9,15H2,1-3H3,(H,32,34)/t24-,26+/m0/s1/i26D.

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

8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile has a molecular weight of 537.06 g/mol, XLogP of 5.20, 8 rotatable bonds, 5 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-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 149010259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).