6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile

C28H31F2N7 — CID 158919273

About 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile

6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile (PubChem CID 158919273) has the molecular formula C28H31F2N7 and a molecular weight of 504.61 g/mol. Its IUPAC name is 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile
• PubChem CID: 158919273
• Molecular Formula: C28H31F2N7
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.27
• IUPAC Name: 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile
• SMILES: [2H][C@](Nc1cc2c(NCC(C)(C)C)c(C#N)cnc2c(C)c1F)(C1=CN(C2CC2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C28H31F2N7/c1-16-24(30)22(11-21-25(16)32-13-18(12-31)26(21)33-15-28(2,3)4)34-27(17-5-7-19(29)8-6-17)23-14-37(36-35-23)20-9-10-20/h5-8,11,13-14,20,27,34-36H,9-10,15H2,1-4H3,(H,32,33)/t27-/m1/s1/i27D
• InChIKey: JHQBCNSZYXSVAC-WNVHTIBRSA-N
• XLogP: 5.63
• TPSA: 88.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile?

The IUPAC name of 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile (CID 158919273) is 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile.

What is the SMILES notation for 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile?

The canonical SMILES for 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile is [2H][C@](Nc1cc2c(NCC(C)(C)C)c(C#N)cnc2c(C)c1F)(C1=CN(C2CC2)NN1)c1ccc(F)cc1.

What is the InChIKey of 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile?

The InChIKey is JHQBCNSZYXSVAC-WNVHTIBRSA-N. The full InChI is InChI=1S/C28H31F2N7/c1-16-24(30)22(11-21-25(16)32-13-18(12-31)26(21)33-15-28(2,3)4)34-27(17-5-7-19(29)8-6-17)23-14-37(36-35-23)20-9-10-20/h5-8,11,13-14,20,27,34-36H,9-10,15H2,1-4H3,(H,32,33)/t27-/m1/s1/i27D.

What are the key properties of 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile?

6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile has a molecular weight of 504.61 g/mol, XLogP of 5.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-(2,2-dimethylpropylamino)-7-fluoro-8-methylquinoline-3-carbonitrile is sourced from PubChem (CID 158919273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).