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

C27H25ClFN9 — CID 140819332

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

8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(1H-imidazol-2-yl)ethylamino]quinoline-3-carbonitrile (PubChem CID 140819332) has the molecular formula C27H25ClFN9 and a molecular weight of 531.02 g/mol. Its IUPAC name is 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(1H-imidazol-2-yl)ethylamino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(1H-imidazol-2-yl)ethylamino]quinoline-3-carbonitrile
• PubChem CID: 140819332
• Molecular Formula: C27H25ClFN9
• Molecular Weight: 531.02 g/mol
• Exact Mass: 530.20
• IUPAC Name: 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(1H-imidazol-2-yl)ethylamino]quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NCCc3ncc[nH]3)c2c1)(C1=CN(C2CC2)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C27H25ClFN9/c28-22-12-19(11-21-25(17(13-30)14-34-27(21)22)33-8-7-24-31-9-10-32-24)35-26(16-1-3-18(29)4-2-16)23-15-38(37-36-23)20-5-6-20/h1-4,9-12,14-15,20,26,35-37H,5-8H2,(H,31,32)(H,33,34)/i26D
• InChIKey: NASKZJLSMQRXHV-HKAOEGRMSA-N
• XLogP: 4.76
• TPSA: 116.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.02
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[2-(1H-imidazol-2-yl)ethylamino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(1H-imidazol-2-yl)ethylamino]quinoline-3-carbonitrile (CID 140819332) is 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(1H-imidazol-2-yl)ethylamino]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-[2-(1H-imidazol-2-yl)ethylamino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(1H-imidazol-2-yl)ethylamino]quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NCCc3ncc[nH]3)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-[2-(1H-imidazol-2-yl)ethylamino]quinoline-3-carbonitrile?

The InChIKey is NASKZJLSMQRXHV-HKAOEGRMSA-N. The full InChI is InChI=1S/C27H25ClFN9/c28-22-12-19(11-21-25(17(13-30)14-34-27(21)22)33-8-7-24-31-9-10-32-24)35-26(16-1-3-18(29)4-2-16)23-15-38(37-36-23)20-5-6-20/h1-4,9-12,14-15,20,26,35-37H,5-8H2,(H,31,32)(H,33,34)/i26D.

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

8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[2-(1H-imidazol-2-yl)ethylamino]quinoline-3-carbonitrile has a molecular weight of 531.02 g/mol, XLogP of 4.76, 9 rotatable bonds, 5 hydrogen bond donors, and 8 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-[2-(1H-imidazol-2-yl)ethylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).