N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide

C28H31N3O5S — CID 59166290

About N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide

N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 59166290) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide
• PubChem CID: 59166290
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide
• SMILES: COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCC[C@@H]5CO)cc4)n3)CC2)cc1C
• InChI: InChI=1S/C28H31N3O5S/c1-19-17-21(10-13-25(19)36-2)28(14-15-28)27(33)30-26-7-3-6-24(29-26)20-8-11-23(12-9-20)37(34,35)31-16-4-5-22(31)18-32/h3,6-13,17,22,32H,4-5,14-16,18H2,1-2H3,(H,29,30,33)/t22-/m1/s1
• InChIKey: SDKOXJGKDBVVDC-JOCHJYFZSA-N
• XLogP: 3.88
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide (CID 59166290) is N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide is COc1ccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCC[C@@H]5CO)cc4)n3)CC2)cc1C.

What is the InChIKey of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide?

The InChIKey is SDKOXJGKDBVVDC-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-19-17-21(10-13-25(19)36-2)28(14-15-28)27(33)30-26-7-3-6-24(29-26)20-8-11-23(12-9-20)37(34,35)31-16-4-5-22(31)18-32/h3,6-13,17,22,32H,4-5,14-16,18H2,1-2H3,(H,29,30,33)/t22-/m1/s1.

What are the key properties of N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide?

N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxy-3-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59166290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).