6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

C31H32Cl2FN9S — CID 134212186

About 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile

6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134212186) has the molecular formula C31H32Cl2FN9S and a molecular weight of 652.63 g/mol. Its IUPAC name is 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 134212186
• Molecular Formula: C31H32Cl2FN9S
• Molecular Weight: 652.63 g/mol
• Exact Mass: 651.19
• IUPAC Name: 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile
• SMILES: CC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cncs3)NN2)CC1
• InChI: InChI=1S/C31H32Cl2FN9S/c1-31(2,3)42-8-6-21(7-9-42)43-16-26(40-41-43)30(27-15-36-17-44-27)39-20-10-22-28(38-19-4-5-25(34)23(32)11-19)18(13-35)14-37-29(22)24(33)12-20/h4-5,10-12,14-17,21,30,39-41H,6-9H2,1-3H3,(H,37,38)/t30-/m1/s1
• InChIKey: ZRWUKTQPNXVENS-SSEXGKCCSA-N
• XLogP: 7.33
• TPSA: 104.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile (CID 134212186) is 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is CC(C)(C)N1CCC(N2C=C([C@@H](Nc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c3cncs3)NN2)CC1.

What is the InChIKey of 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

The InChIKey is ZRWUKTQPNXVENS-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H32Cl2FN9S/c1-31(2,3)42-8-6-21(7-9-42)43-16-26(40-41-43)30(27-15-36-17-44-27)39-20-10-22-28(38-19-4-5-25(34)23(32)11-19)18(13-35)14-37-29(22)24(33)12-20/h4-5,10-12,14-17,21,30,39-41H,6-9H2,1-3H3,(H,37,38)/t30-/m1/s1.

What are the key properties of 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile?

6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 652.63 g/mol, XLogP of 7.33, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-4-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).