(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C31H28Cl2N6O4S — CID 22897275

About (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 22897275) has the molecular formula C31H28Cl2N6O4S and a molecular weight of 651.58 g/mol. Its IUPAC name is (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 22897275
• Molecular Formula: C31H28Cl2N6O4S
• Molecular Weight: 651.58 g/mol
• Exact Mass: 650.13
• IUPAC Name: (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCc4cccnc4)c3Cl)c2n1
• InChI: InChI=1S/C31H28Cl2N6O4S/c1-20-15-26(38-14-12-35-19-38)22-6-2-8-27(30(22)37-20)43-18-23-24(32)9-10-28(29(23)33)44(41,42)39-13-4-7-25(39)31(40)36-17-21-5-3-11-34-16-21/h2-3,5-6,8-12,14-16,19,25H,4,7,13,17-18H2,1H3,(H,36,40)/t25-/m0/s1
• InChIKey: AHWSGHCVCVLESR-VWLOTQADSA-N
• XLogP: 5.48
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.58
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 22897275) is (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCc4cccnc4)c3Cl)c2n1.

What is the InChIKey of (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is AHWSGHCVCVLESR-VWLOTQADSA-N. The full InChI is InChI=1S/C31H28Cl2N6O4S/c1-20-15-26(38-14-12-35-19-38)22-6-2-8-27(30(22)37-20)43-18-23-24(32)9-10-28(29(23)33)44(41,42)39-13-4-7-25(39)31(40)36-17-21-5-3-11-34-16-21/h2-3,5-6,8-12,14-16,19,25H,4,7,13,17-18H2,1H3,(H,36,40)/t25-/m0/s1.

What are the key properties of (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

(2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 651.58 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 22897275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).