6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

C31H38ClN5O5S — CID 138545858

About 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 138545858) has the molecular formula C31H38ClN5O5S and a molecular weight of 628.20 g/mol. Its IUPAC name is 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• PubChem CID: 138545858
• Molecular Formula: C31H38ClN5O5S
• Molecular Weight: 628.20 g/mol
• Exact Mass: 627.23
• IUPAC Name: 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
• SMILES: CCCCC(=O)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(Cl)c(OCCC)c3)nc2N2[C@H](C)CC[C@@H]2C)n1
• InChI: InChI=1S/C31H38ClN5O5S/c1-5-7-10-28(38)34-27-9-8-11-29(35-27)43(40,41)36-31(39)23-15-17-25(33-30(23)37-20(3)12-13-21(37)4)22-14-16-24(32)26(19-22)42-18-6-2/h8-9,11,14-17,19-21H,5-7,10,12-13,18H2,1-4H3,(H,36,39)(H,34,35,38)/t20-,21+
• InChIKey: RDBOJYMUOZBLFK-OYRHEFFESA-N
• XLogP: 6.21
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.20
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The IUPAC name of 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 138545858) is 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is CCCCC(=O)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(Cl)c(OCCC)c3)nc2N2[C@H](C)CC[C@@H]2C)n1.

What is the InChIKey of 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

The InChIKey is RDBOJYMUOZBLFK-OYRHEFFESA-N. The full InChI is InChI=1S/C31H38ClN5O5S/c1-5-7-10-28(38)34-27-9-8-11-29(35-27)43(40,41)36-31(39)23-15-17-25(33-30(23)37-20(3)12-13-21(37)4)22-14-16-24(32)26(19-22)42-18-6-2/h8-9,11,14-17,19-21H,5-7,10,12-13,18H2,1-4H3,(H,36,39)(H,34,35,38)/t20-,21+.

What are the key properties of 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?

6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 628.20 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 138545858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).