6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide

C29H36F2N4O5 — CID 166820533

About 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide

6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide (PubChem CID 166820533) has the molecular formula C29H36F2N4O5 and a molecular weight of 558.63 g/mol. Its IUPAC name is 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide
• PubChem CID: 166820533
• Molecular Formula: C29H36F2N4O5
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.27
• IUPAC Name: 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide
• SMILES: CCCN(C)C(=O)c1cccc(CNC(=O)[C@H]2CC(c3ccc(OC(F)F)c(OCC4CC4)c3)CN2C(C)=O)n1
• InChI: InChI=1S/C29H36F2N4O5/c1-4-12-34(3)28(38)23-7-5-6-22(33-23)15-32-27(37)24-13-21(16-35(24)18(2)36)20-10-11-25(40-29(30)31)26(14-20)39-17-19-8-9-19/h5-7,10-11,14,19,21,24,29H,4,8-9,12-13,15-17H2,1-3H3,(H,32,37)/t21?,24-/m1/s1
• InChIKey: NMCSZBJJHLBQLK-MQNHUJCZSA-N
• XLogP: 3.97
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide?

The IUPAC name of 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide (CID 166820533) is 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide.

What is the SMILES notation for 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide?

The canonical SMILES for 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide is CCCN(C)C(=O)c1cccc(CNC(=O)[C@H]2CC(c3ccc(OC(F)F)c(OCC4CC4)c3)CN2C(C)=O)n1.

What is the InChIKey of 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide?

The InChIKey is NMCSZBJJHLBQLK-MQNHUJCZSA-N. The full InChI is InChI=1S/C29H36F2N4O5/c1-4-12-34(3)28(38)23-7-5-6-22(33-23)15-32-27(37)24-13-21(16-35(24)18(2)36)20-10-11-25(40-29(30)31)26(14-20)39-17-19-8-9-19/h5-7,10-11,14,19,21,24,29H,4,8-9,12-13,15-17H2,1-3H3,(H,32,37)/t21?,24-/m1/s1.

What are the key properties of 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide?

6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide has a molecular weight of 558.63 g/mol, XLogP of 3.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carbonyl]amino]methyl]-N-methyl-N-propylpyridine-2-carboxamide is sourced from PubChem (CID 166820533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).