8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C32H33ClFN9 — CID 161192085

About 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 161192085) has the molecular formula C32H33ClFN9 and a molecular weight of 598.13 g/mol. Its IUPAC name is 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 161192085
• Molecular Formula: C32H33ClFN9
• Molecular Weight: 598.13 g/mol
• Exact Mass: 597.25
• IUPAC Name: 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCN5CCCCC5)NN4)c4cccnc4)cc23)ccc1F
• InChI: InChI=1S/C32H33ClFN9/c1-21-14-24(7-8-28(21)34)38-30-23(17-35)19-37-32-26(30)15-25(16-27(32)33)39-31(22-6-5-9-36-18-22)29-20-43(41-40-29)13-12-42-10-3-2-4-11-42/h5-9,14-16,18-20,31,39-41H,2-4,10-13H2,1H3,(H,37,38)/t31-/m0/s1
• InChIKey: IJXCWDNCLMYNSV-HKBQPEDESA-N
• XLogP: 6.15
• TPSA: 104.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.13
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 161192085) is 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is Cc1cc(Nc2c(C#N)cnc3c(Cl)cc(N[C@H](C4=CN(CCN5CCCCC5)NN4)c4cccnc4)cc23)ccc1F.

What is the InChIKey of 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

The InChIKey is IJXCWDNCLMYNSV-HKBQPEDESA-N. The full InChI is InChI=1S/C32H33ClFN9/c1-21-14-24(7-8-28(21)34)38-30-23(17-35)19-37-32-26(30)15-25(16-27(32)33)39-31(22-6-5-9-36-18-22)29-20-43(41-40-29)13-12-42-10-3-2-4-11-42/h5-9,14-16,18-20,31,39-41H,2-4,10-13H2,1H3,(H,37,38)/t31-/m0/s1.

What are the key properties of 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 598.13 g/mol, XLogP of 6.15, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(4-fluoro-3-methylanilino)-6-[[(S)-[3-(2-piperidin-1-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 161192085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).