2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone

C23H21Cl2F4N5O — CID 176509549

About 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone

2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone (PubChem CID 176509549) has the molecular formula C23H21Cl2F4N5O and a molecular weight of 530.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone
• PubChem CID: 176509549
• Molecular Formula: C23H21Cl2F4N5O
• Molecular Weight: 530.35 g/mol
• Exact Mass: 529.11
• IUPAC Name: 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone
• SMILES: Cc1nc(N[C@H]2CCN(C(=O)C(F)(F)c3ccc(Cl)c(Cl)c3)C2)ccc1-c1cn(C)c(C(F)F)n1
• InChI: InChI=1S/C23H21Cl2F4N5O/c1-12-15(18-11-33(2)21(32-18)20(26)27)4-6-19(30-12)31-14-7-8-34(10-14)22(35)23(28,29)13-3-5-16(24)17(25)9-13/h3-6,9,11,14,20H,7-8,10H2,1-2H3,(H,30,31)/t14-/m0/s1
• InChIKey: CQAFWHWSEIKXJH-AWEZNQCLSA-N
• XLogP: 5.84
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.35
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone?

The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone (CID 176509549) is 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone?

The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone is Cc1nc(N[C@H]2CCN(C(=O)C(F)(F)c3ccc(Cl)c(Cl)c3)C2)ccc1-c1cn(C)c(C(F)F)n1.

What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone?

The InChIKey is CQAFWHWSEIKXJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21Cl2F4N5O/c1-12-15(18-11-33(2)21(32-18)20(26)27)4-6-19(30-12)31-14-7-8-34(10-14)22(35)23(28,29)13-3-5-16(24)17(25)9-13/h3-6,9,11,14,20H,7-8,10H2,1-2H3,(H,30,31)/t14-/m0/s1.

What are the key properties of 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone?

2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone has a molecular weight of 530.35 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone is sourced from PubChem (CID 176509549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).