8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C31H32ClFN10 — CID 160991759

About 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 160991759) has the molecular formula C31H32ClFN10 and a molecular weight of 599.12 g/mol. Its IUPAC name is 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 160991759
• Molecular Formula: C31H32ClFN10
• Molecular Weight: 599.12 g/mol
• Exact Mass: 598.25
• IUPAC Name: 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCCN5CCCC5)NN4)c4cccnc4)cc23)cc1F
• InChI: InChI=1S/C31H32ClFN10/c1-20-27(33)14-24(18-36-20)39-29-22(15-34)17-37-31-25(29)12-23(13-26(31)32)38-30(21-6-4-7-35-16-21)28-19-43(41-40-28)11-5-10-42-8-2-3-9-42/h4,6-7,12-14,16-19,30,38,40-41H,2-3,5,8-11H2,1H3,(H,37,39)/t30-/m0/s1
• InChIKey: TXZHCFUJTTXAPS-PMERELPUSA-N
• XLogP: 5.55
• TPSA: 117.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.12
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 160991759) is 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is Cc1ncc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCCN5CCCC5)NN4)c4cccnc4)cc23)cc1F.

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

The InChIKey is TXZHCFUJTTXAPS-PMERELPUSA-N. The full InChI is InChI=1S/C31H32ClFN10/c1-20-27(33)14-24(18-36-20)39-29-22(15-34)17-37-31-25(29)12-23(13-26(31)32)38-30(21-6-4-7-35-16-21)28-19-43(41-40-28)11-5-10-42-8-2-3-9-42/h4,6-7,12-14,16-19,30,38,40-41H,2-3,5,8-11H2,1H3,(H,37,39)/t30-/m0/s1.

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

8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 599.12 g/mol, XLogP of 5.55, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-[(5-fluoro-6-methyl-3-pyridinyl)amino]-6-[[(S)-pyridin-3-yl-[3-(3-pyrrolidin-1-ylpropyl)-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 160991759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).