(2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide

C31H34Cl2N6O4S — CID 22897249

About (2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 22897249) has the molecular formula C31H34Cl2N6O4S and a molecular weight of 657.62 g/mol. Its IUPAC name is (2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 22897249
• Molecular Formula: C31H34Cl2N6O4S
• Molecular Weight: 657.62 g/mol
• Exact Mass: 656.17
• IUPAC Name: (2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1cc(-n2cccn2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCC4CCNCC4)c3Cl)c2n1
• InChI: InChI=1S/C31H34Cl2N6O4S/c1-20-17-26(38-15-4-12-36-38)22-5-2-7-27(30(22)37-20)43-19-23-24(32)8-9-28(29(23)33)44(41,42)39-16-3-6-25(39)31(40)35-18-21-10-13-34-14-11-21/h2,4-5,7-9,12,15,17,21,25,34H,3,6,10-11,13-14,16,18-19H2,1H3,(H,35,40)/t25-/m0/s1
• InChIKey: SNFASNIWJSWWBQ-VWLOTQADSA-N
• XLogP: 4.88
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 22897249) is (2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide is Cc1cc(-n2cccn2)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4CCC[C@H]4C(=O)NCC4CCNCC4)c3Cl)c2n1.

What is the InChIKey of (2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is SNFASNIWJSWWBQ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34Cl2N6O4S/c1-20-17-26(38-15-4-12-36-38)22-5-2-7-27(30(22)37-20)43-19-23-24(32)8-9-28(29(23)33)44(41,42)39-16-3-6-25(39)31(40)35-18-21-10-13-34-14-11-21/h2,4-5,7-9,12,15,17,21,25,34H,3,6,10-11,13-14,16,18-19H2,1H3,(H,35,40)/t25-/m0/s1.

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

(2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 657.62 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2,4-dichloro-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-N-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 22897249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).