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

C28H33F4N5O4 — CID 164608036

IUPACethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-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=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)C1
InChIInChI=1S/C28H33F4N5O4/c1-5-41-27(40)36-8-6-7-18(15-36)19-9-23(24(11-22(19)29)37-13-16(2)35(4)17(3)14-37)34-26(39)20-12-33-25(38)10-21(20)28(30,31)32/h7,9-12,16-17,20H,5-6,8,13-15H2,1-4H3,(H,34,39)/t16-,17+,20?
InChIKeyYWOPHIQGHNCNKX-XEWABKELSA-N
MW579.60 g/mol
LogP4.25
Rot. Bonds5

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

ethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164608036) has the molecular formula C28H33F4N5O4 and a molecular weight of 579.60 g/mol. Its IUPAC name is ethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID164608036
Molecular FormulaC28H33F4N5O4
Molecular Weight579.60 g/mol
Exact Mass579.25
IUPAC Nameethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-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=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)C1
InChIInChI=1S/C28H33F4N5O4/c1-5-41-27(40)36-8-6-7-18(15-36)19-9-23(24(11-22(19)29)37-13-16(2)35(4)17(3)14-37)34-26(39)20-12-33-25(38)10-21(20)28(30,31)32/h7,9-12,16-17,20H,5-6,8,13-15H2,1-4H3,(H,34,39)/t16-,17+,20?
InChIKeyYWOPHIQGHNCNKX-XEWABKELSA-N
XLogP4.25
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-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-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 164608036) is ethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-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-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-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=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)C1.
What is the InChIKey of ethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YWOPHIQGHNCNKX-XEWABKELSA-N. The full InChI is InChI=1S/C28H33F4N5O4/c1-5-41-27(40)36-8-6-7-18(15-36)19-9-23(24(11-22(19)29)37-13-16(2)35(4)17(3)14-37)34-26(39)20-12-33-25(38)10-21(20)28(30,31)32/h7,9-12,16-17,20H,5-6,8,13-15H2,1-4H3,(H,34,39)/t16-,17+,20?.
What are the key properties of ethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 579.60 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164608036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).