1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide

C29H27F3N4O4S — CID 134561894

About 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide

1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 134561894) has the molecular formula C29H27F3N4O4S and a molecular weight of 584.62 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 134561894
• Molecular Formula: C29H27F3N4O4S
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.17
• IUPAC Name: 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCCC2)c1)C1(NS(=O)(=O)c2cc3ccccc3o2)CC1
• InChI: InChI=1S/C29H27F3N4O4S/c30-29(31,32)22-9-7-20(8-10-22)23-15-19(16-25(34-23)36-13-3-4-14-36)18-33-27(37)28(11-12-28)35-41(38,39)26-17-21-5-1-2-6-24(21)40-26/h1-2,5-10,15-17,35H,3-4,11-14,18H2,(H,33,37)
• InChIKey: SIXINNYIBRZJHS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 134561894) is 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCCC2)c1)C1(NS(=O)(=O)c2cc3ccccc3o2)CC1.

What is the InChIKey of 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?

The InChIKey is SIXINNYIBRZJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O4S/c30-29(31,32)22-9-7-20(8-10-22)23-15-19(16-25(34-23)36-13-3-4-14-36)18-33-27(37)28(11-12-28)35-41(38,39)26-17-21-5-1-2-6-24(21)40-26/h1-2,5-10,15-17,35H,3-4,11-14,18H2,(H,33,37).

What are the key properties of 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?

1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 584.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzofuran-2-ylsulfonylamino)-N-[[2-pyrrolidin-1-yl-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 134561894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).