ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H34F3N5O4 — CID 137378157

IUPACethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CCC=C(c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)C1
InChIInChI=1S/C28H34F3N5O4/c1-5-40-28(39)35-8-6-7-18(15-35)19-9-23(33-27(38)21-12-32-25(37)10-20(21)26(30)31)24(11-22(19)29)36-13-16(2)34(4)17(3)14-36/h7,9-12,16-17,26H,5-6,8,13-15H2,1-4H3,(H,32,37)(H,33,38)/t16-,17+
InChIKeyJJHLULVDYGHDEH-CALCHBBNSA-N
MW561.61 g/mol
LogP4.48
Rot. Bonds6

About ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 137378157) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID137378157
Molecular FormulaC28H34F3N5O4
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC Nameethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CCC=C(c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)C1
InChIInChI=1S/C28H34F3N5O4/c1-5-40-28(39)35-8-6-7-18(15-35)19-9-23(33-27(38)21-12-32-25(37)10-20(21)26(30)31)24(11-22(19)29)36-13-16(2)34(4)17(3)14-36/h7,9-12,16-17,26H,5-6,8,13-15H2,1-4H3,(H,32,37)(H,33,38)/t16-,17+
InChIKeyJJHLULVDYGHDEH-CALCHBBNSA-N
XLogP4.48
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 137378157) is ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CCC=C(c2cc(NC(=O)c3c[nH]c(=O)cc3C(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)C1.
What is the InChIKey of ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JJHLULVDYGHDEH-CALCHBBNSA-N. The full InChI is InChI=1S/C28H34F3N5O4/c1-5-40-28(39)35-8-6-7-18(15-35)19-9-23(33-27(38)21-12-32-25(37)10-20(21)26(30)31)24(11-22(19)29)36-13-16(2)34(4)17(3)14-36/h7,9-12,16-17,26H,5-6,8,13-15H2,1-4H3,(H,32,37)(H,33,38)/t16-,17+.
What are the key properties of ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 561.61 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 137378157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).