8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

C31H30Cl2FN9 — CID 134212180

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 134212180) has the molecular formula C31H30Cl2FN9 and a molecular weight of 618.55 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212180
• Molecular Formula: C31H30Cl2FN9
• Molecular Weight: 618.55 g/mol
• Exact Mass: 617.20
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccnc3)NN2)CC1
• InChI: InChI=1S/C31H30Cl2FN9/c1-2-42-10-7-23(8-11-42)43-18-28(40-41-43)30(19-4-3-9-36-16-19)39-22-12-24-29(38-21-5-6-27(34)25(32)13-21)20(15-35)17-37-31(24)26(33)14-22/h3-6,9,12-14,16-18,23,30,39-41H,2,7-8,10-11H2,1H3,(H,37,38)/t30-/m0/s1
• InChIKey: YBBJALLRFJWXCC-PMERELPUSA-N
• XLogP: 6.49
• TPSA: 104.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.55
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 134212180) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is CCN1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cccnc3)NN2)CC1.

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

The InChIKey is YBBJALLRFJWXCC-PMERELPUSA-N. The full InChI is InChI=1S/C31H30Cl2FN9/c1-2-42-10-7-23(8-11-42)43-18-28(40-41-43)30(19-4-3-9-36-16-19)39-22-12-24-29(38-21-5-6-27(34)25(32)13-21)20(15-35)17-37-31(24)26(33)14-22/h3-6,9,12-14,16-18,23,30,39-41H,2,7-8,10-11H2,1H3,(H,37,38)/t30-/m0/s1.

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 618.55 g/mol, XLogP of 6.49, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(1-ethylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).