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

C30H28Cl2FN9O — CID 134212159

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 134212159) has the molecular formula C30H28Cl2FN9O and a molecular weight of 620.52 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212159
• Molecular Formula: C30H28Cl2FN9O
• Molecular Weight: 620.52 g/mol
• Exact Mass: 619.18
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CCN4CCOCC4)NN3)c3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C30H28Cl2FN9O/c31-24-13-21(3-4-26(24)33)37-28-20(15-34)17-36-30-23(28)12-22(14-25(30)32)38-29(19-2-1-5-35-16-19)27-18-42(40-39-27)7-6-41-8-10-43-11-9-41/h1-5,12-14,16-18,29,38-40H,6-11H2,(H,36,37)/t29-/m0/s1
• InChIKey: ZWCQNUDUPJCZRI-LJAQVGFWSA-N
• XLogP: 5.34
• TPSA: 113.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 134212159) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-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-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CCN4CCOCC4)NN3)c3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1.

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

The InChIKey is ZWCQNUDUPJCZRI-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H28Cl2FN9O/c31-24-13-21(3-4-26(24)33)37-28-20(15-34)17-36-30-23(28)12-22(14-25(30)32)38-29(19-2-1-5-35-16-19)27-18-42(40-39-27)7-6-41-8-10-43-11-9-41/h1-5,12-14,16-18,29,38-40H,6-11H2,(H,36,37)/t29-/m0/s1.

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 620.52 g/mol, XLogP of 5.34, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-morpholin-4-ylethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).