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

C32H34Cl2FN9S — CID 134212112

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

6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile (PubChem CID 134212112) has the molecular formula C32H34Cl2FN9S and a molecular weight of 666.66 g/mol. Its IUPAC name is 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile
• PubChem CID: 134212112
• Molecular Formula: C32H34Cl2FN9S
• Molecular Weight: 666.66 g/mol
• Exact Mass: 665.20
• IUPAC Name: 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile
• SMILES: Cc1ncsc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3cccc(Cl)c3F)c2c1)C1=CN(C2CCN(C(C)(C)C)CC2)NN1
• InChI: InChI=1S/C32H34Cl2FN9S/c1-18-31(45-17-38-18)30(26-16-44(42-41-26)21-8-10-43(11-9-21)32(2,3)4)39-20-12-22-28(40-25-7-5-6-23(33)27(25)35)19(14-36)15-37-29(22)24(34)13-20/h5-7,12-13,15-17,21,30,39,41-42H,8-11H2,1-4H3,(H,37,40)/t30-/m1/s1
• InChIKey: URMYJHXWJFNITC-SSEXGKCCSA-N
• XLogP: 7.64
• TPSA: 104.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.66
LogP ≤ 5	7.64
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]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile (CID 134212112) is 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile.

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

The canonical SMILES for 6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile is Cc1ncsc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(Nc3cccc(Cl)c3F)c2c1)C1=CN(C2CCN(C(C)(C)C)CC2)NN1.

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

The InChIKey is URMYJHXWJFNITC-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H34Cl2FN9S/c1-18-31(45-17-38-18)30(26-16-44(42-41-26)21-8-10-43(11-9-21)32(2,3)4)39-20-12-22-28(40-25-7-5-6-23(33)27(25)35)19(14-36)15-37-29(22)24(34)13-20/h5-7,12-13,15-17,21,30,39,41-42H,8-11H2,1-4H3,(H,37,40)/t30-/m1/s1.

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

6-[[(R)-[3-(1-tert-butylpiperidin-4-yl)-1,2-dihydrotriazol-5-yl]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile has a molecular weight of 666.66 g/mol, XLogP of 7.64, 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]-(4-methyl-1,3-thiazol-5-yl)methyl]amino]-8-chloro-4-(3-chloro-2-fluoroanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).