8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

C30H18Cl2FN9S — CID 134196071

About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196071) has the molecular formula C30H18Cl2FN9S and a molecular weight of 626.51 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 134196071
• Molecular Formula: C30H18Cl2FN9S
• Molecular Weight: 626.51 g/mol
• Exact Mass: 625.08
• IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
• SMILES: N#Cc1csc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cn(Cc3ccccn3)nn2)c1
• InChI: InChI=1S/C30H18Cl2FN9S/c31-23-9-19(4-5-25(23)33)38-28-18(12-35)13-37-29-22(28)8-21(10-24(29)32)39-30(27-7-17(11-34)16-43-27)26-15-42(41-40-26)14-20-3-1-2-6-36-20/h1-10,13,15-16,30,39H,14H2,(H,37,38)/t30-/m1/s1
• InChIKey: XYYADJQQGQQHMS-SSEXGKCCSA-N
• XLogP: 7.47
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.51
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile (CID 134196071) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is N#Cc1csc([C@H](Nc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c2cn(Cc3ccccn3)nn2)c1.

What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

The InChIKey is XYYADJQQGQQHMS-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H18Cl2FN9S/c31-23-9-19(4-5-25(23)33)38-28-18(12-35)13-37-29-22(28)8-21(10-24(29)32)39-30(27-7-17(11-34)16-43-27)26-15-42(41-40-26)14-20-3-1-2-6-36-20/h1-10,13,15-16,30,39H,14H2,(H,37,38)/t30-/m1/s1.

What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile?

8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 626.51 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 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-[[(R)-(4-cyanothiophen-2-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).