(3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H32F7N5O4 — CID 138458719

About (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

(3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138458719) has the molecular formula C30H32F7N5O4 and a molecular weight of 659.60 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 138458719
• Molecular Formula: C30H32F7N5O4
• Molecular Weight: 659.60 g/mol
• Exact Mass: 659.23
• IUPAC Name: (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC1CN(c2cc(F)c(C3=CCCN(C(=O)OC4CC(F)(F)C4)C3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
• InChI: InChI=1S/C30H32F7N5O4/c1-15-12-42(13-16(2)40(15)3)22-8-21(31)24(17-5-4-6-41(14-17)28(45)46-18-9-29(33,34)10-18)25(32)26(22)39-27(44)19-11-38-23(43)7-20(19)30(35,36)37/h5,7-8,11,15-16,18H,4,6,9-10,12-14H2,1-3H3,(H,38,43)(H,39,44)
• InChIKey: DPTKZRVQZOKIBW-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.60
LogP ≤ 5	5.48
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 (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138458719) is (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CN(c2cc(F)c(C3=CCCN(C(=O)OC4CC(F)(F)C4)C3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C.

What is the InChIKey of (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is DPTKZRVQZOKIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F7N5O4/c1-15-12-42(13-16(2)40(15)3)22-8-21(31)24(17-5-4-6-41(14-17)28(45)46-18-9-29(33,34)10-18)25(32)26(22)39-27(44)19-11-38-23(43)7-20(19)30(35,36)37/h5,7-8,11,15-16,18H,4,6,9-10,12-14H2,1-3H3,(H,38,43)(H,39,44).

What are the key properties of (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

(3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 659.60 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluorocyclobutyl) 5-[2,6-difluoro-3-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138458719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).