1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C27H33F2N3O5 — CID 166820529

About 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 166820529) has the molecular formula C27H33F2N3O5 and a molecular weight of 517.57 g/mol. Its IUPAC name is 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 166820529
• Molecular Formula: C27H33F2N3O5
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.24
• IUPAC Name: 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CC1C(=O)NCc1cc(C(C)(C)O)ccn1
• InChI: InChI=1S/C27H33F2N3O5/c1-16(33)32-14-19(18-6-7-23(37-26(28)29)24(11-18)36-15-17-4-5-17)10-22(32)25(34)31-13-21-12-20(8-9-30-21)27(2,3)35/h6-9,11-12,17,19,22,26,35H,4-5,10,13-15H2,1-3H3,(H,31,34)
• InChIKey: DFQPLATTWOLCDF-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 166820529) is 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is CC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)CC1C(=O)NCc1cc(C(C)(C)O)ccn1.

What is the InChIKey of 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is DFQPLATTWOLCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O5/c1-16(33)32-14-19(18-6-7-23(37-26(28)29)24(11-18)36-15-17-4-5-17)10-22(32)25(34)31-13-21-12-20(8-9-30-21)27(2,3)35/h6-9,11-12,17,19,22,26,35H,4-5,10,13-15H2,1-3H3,(H,31,34).

What are the key properties of 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166820529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).