6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C32H27Cl2FN8O — CID 155314702

About 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314702) has the molecular formula C32H27Cl2FN8O and a molecular weight of 629.53 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• PubChem CID: 155314702
• Molecular Formula: C32H27Cl2FN8O
• Molecular Weight: 629.53 g/mol
• Exact Mass: 628.17
• IUPAC Name: 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
• SMILES: CC(C)n1cc([C@@H](Nc2cc(Cl)cc3c(Nc4ccc(F)c(Cl)c4)c(C#N)cnc23)c2cccc(N3CCCC3=O)c2)nn1
• InChI: InChI=1S/C32H27Cl2FN8O/c1-18(2)43-17-28(40-41-43)31(19-5-3-6-23(11-19)42-10-4-7-29(42)44)39-27-13-21(33)12-24-30(20(15-36)16-37-32(24)27)38-22-8-9-26(35)25(34)14-22/h3,5-6,8-9,11-14,16-18,31,39H,4,7,10H2,1-2H3,(H,37,38)/t31-/m0/s1
• InChIKey: YHYODIVGVIBUSE-HKBQPEDESA-N
• XLogP: 7.80
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.53
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 155314702) is 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is CC(C)n1cc([C@@H](Nc2cc(Cl)cc3c(Nc4ccc(F)c(Cl)c4)c(C#N)cnc23)c2cccc(N3CCCC3=O)c2)nn1.

What is the InChIKey of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

The InChIKey is YHYODIVGVIBUSE-HKBQPEDESA-N. The full InChI is InChI=1S/C32H27Cl2FN8O/c1-18(2)43-17-28(40-41-43)31(19-5-3-6-23(11-19)42-10-4-7-29(42)44)39-27-13-21(33)12-24-30(20(15-36)16-37-32(24)27)38-22-8-9-26(35)25(34)14-22/h3,5-6,8-9,11-14,16-18,31,39H,4,7,10H2,1-2H3,(H,37,38)/t31-/m0/s1.

What are the key properties of 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?

6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 629.53 g/mol, XLogP of 7.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).