propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate

C27H31F4N5O4 — CID 138458076

About propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate

propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 138458076) has the molecular formula C27H31F4N5O4 and a molecular weight of 565.57 g/mol. Its IUPAC name is propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate
• PubChem CID: 138458076
• Molecular Formula: C27H31F4N5O4
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.23
• IUPAC Name: propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate
• SMILES: CC(C)OC(=O)N1CC=C(c2c(F)cc(N3CCN(C)C(C)C3)c(NC(=O)c3c[nH]c(=O)cc3C(F)F)c2F)C1
• InChI: InChI=1S/C27H31F4N5O4/c1-14(2)40-27(39)36-6-5-16(13-36)22-19(28)10-20(35-8-7-34(4)15(3)12-35)24(23(22)29)33-26(38)18-11-32-21(37)9-17(18)25(30)31/h5,9-11,14-15,25H,6-8,12-13H2,1-4H3,(H,32,37)(H,33,38)
• InChIKey: MKSOFQKVXGXPMN-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate?

The IUPAC name of propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate (CID 138458076) is propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate.

What is the SMILES notation for propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate?

The canonical SMILES for propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate is CC(C)OC(=O)N1CC=C(c2c(F)cc(N3CCN(C)C(C)C3)c(NC(=O)c3c[nH]c(=O)cc3C(F)F)c2F)C1.

What is the InChIKey of propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate?

The InChIKey is MKSOFQKVXGXPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N5O4/c1-14(2)40-27(39)36-6-5-16(13-36)22-19(28)10-20(35-8-7-34(4)15(3)12-35)24(23(22)29)33-26(38)18-11-32-21(37)9-17(18)25(30)31/h5,9-11,14-15,25H,6-8,12-13H2,1-4H3,(H,32,37)(H,33,38).

What are the key properties of propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate?

propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 565.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-4-(3,4-dimethylpiperazin-1-yl)-2,6-difluorophenyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 138458076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).