8-chloro-6-[[deuterio-(4-fluorophenyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carbonitrile

C27H23ClF2N8 — CID 140819543

About 8-chloro-6-[[deuterio-(4-fluorophenyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carbonitrile

8-chloro-6-[[deuterio-(4-fluorophenyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carbonitrile (PubChem CID 140819543) has the molecular formula C27H23ClF2N8 and a molecular weight of 533.99 g/mol. Its IUPAC name is 8-chloro-6-[[deuterio-(4-fluorophenyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[deuterio-(4-fluorophenyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carbonitrile
• PubChem CID: 140819543
• Molecular Formula: C27H23ClF2N8
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.18
• IUPAC Name: 8-chloro-6-[[deuterio-(4-fluorophenyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(Nc3cncc(F)c3)c2c1)(C1=CN(C(C)C)NN1)c1ccc(F)cc1
• InChI: InChI=1S/C27H23ClF2N8/c1-15(2)38-14-24(36-37-38)26(16-3-5-18(29)6-4-16)34-20-8-22-25(35-21-7-19(30)12-32-13-21)17(10-31)11-33-27(22)23(28)9-20/h3-9,11-15,26,34,36-37H,1-2H3,(H,33,35)/i26D
• InChIKey: BSIMHFWSZRVWFA-HKAOEGRMSA-N
• XLogP: 5.90
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.99
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[deuterio-(4-fluorophenyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carbonitrile (CID 140819543) is 8-chloro-6-[[deuterio-(4-fluorophenyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[deuterio-(4-fluorophenyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(Nc3cncc(F)c3)c2c1)(C1=CN(C(C)C)NN1)c1ccc(F)cc1.

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

The InChIKey is BSIMHFWSZRVWFA-HKAOEGRMSA-N. The full InChI is InChI=1S/C27H23ClF2N8/c1-15(2)38-14-24(36-37-38)26(16-3-5-18(29)6-4-16)34-20-8-22-25(35-21-7-19(30)12-32-13-21)17(10-31)11-33-27(22)23(28)9-20/h3-9,11-15,26,34,36-37H,1-2H3,(H,33,35)/i26D.

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

8-chloro-6-[[deuterio-(4-fluorophenyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carbonitrile has a molecular weight of 533.99 g/mol, XLogP of 5.90, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[deuterio-(4-fluorophenyl)-(3-propan-2-yl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[(5-fluoro-3-pyridinyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).