8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile

C30H23ClFN9 — CID 158711954

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

8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile (PubChem CID 158711954) has the molecular formula C30H23ClFN9 and a molecular weight of 565.03 g/mol. Its IUPAC name is 8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile
• PubChem CID: 158711954
• Molecular Formula: C30H23ClFN9
• Molecular Weight: 565.03 g/mol
• Exact Mass: 564.18
• IUPAC Name: 8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile
• SMILES: [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(C)c(F)c3)c2c1)(C1=CN(c2ccccc2)NN1)c1cccnc1
• InChI: InChI=1S/C30H23ClFN9/c1-18-26(32)12-22(16-35-18)38-28-20(13-33)15-36-30-24(28)10-21(11-25(30)31)37-29(19-6-5-9-34-14-19)27-17-41(40-39-27)23-7-3-2-4-8-23/h2-12,14-17,29,37,39-40H,1H3,(H,36,38)/t29-/m1/s1/i29D
• InChIKey: DLWFAFKWARTTJC-AUAIXRPESA-N
• XLogP: 6.26
• TPSA: 113.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.03
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile (CID 158711954) is 8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile is [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(Nc3cnc(C)c(F)c3)c2c1)(C1=CN(c2ccccc2)NN1)c1cccnc1.

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

The InChIKey is DLWFAFKWARTTJC-AUAIXRPESA-N. The full InChI is InChI=1S/C30H23ClFN9/c1-18-26(32)12-22(16-35-18)38-28-20(13-33)15-36-30-24(28)10-21(11-25(30)31)37-29(19-6-5-9-34-14-19)27-17-41(40-39-27)23-7-3-2-4-8-23/h2-12,14-17,29,37,39-40H,1H3,(H,36,38)/t29-/m1/s1/i29D.

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

8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile has a molecular weight of 565.03 g/mol, XLogP of 6.26, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(R)-deuterio-(3-phenyl-1,2-dihydrotriazol-5-yl)-pyridin-3-ylmethyl]amino]-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 158711954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).