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

C26H21Cl2FN8O — CID 134212162

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (PubChem CID 134212162) has the molecular formula C26H21Cl2FN8O and a molecular weight of 551.41 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-hydroxyethyl)-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-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134212162
• Molecular Formula: C26H21Cl2FN8O
• Molecular Weight: 551.41 g/mol
• Exact Mass: 550.12
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CCO)NN3)c3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C26H21Cl2FN8O/c27-20-9-17(3-4-22(20)29)33-24-16(11-30)13-32-26-19(24)8-18(10-21(26)28)34-25(15-2-1-5-31-12-15)23-14-37(6-7-38)36-35-23/h1-5,8-10,12-14,25,34-36,38H,6-7H2,(H,32,33)/t25-/m0/s1
• InChIKey: DLJBDXVEXAHHGE-VWLOTQADSA-N
• XLogP: 5.00
• TPSA: 121.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.41
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-hydroxyethyl)-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-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile (CID 134212162) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(CCO)NN3)c3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1.

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

The InChIKey is DLJBDXVEXAHHGE-VWLOTQADSA-N. The full InChI is InChI=1S/C26H21Cl2FN8O/c27-20-9-17(3-4-22(20)29)33-24-16(11-30)13-32-26-19(24)8-18(10-21(26)28)34-25(15-2-1-5-31-12-15)23-14-37(6-7-38)36-35-23/h1-5,8-10,12-14,25,34-36,38H,6-7H2,(H,32,33)/t25-/m0/s1.

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

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(S)-[3-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile has a molecular weight of 551.41 g/mol, XLogP of 5.00, 8 rotatable bonds, 5 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-(2-hydroxyethyl)-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).