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

C28H33F4N5O4 — CID 164608172

IUPACpropan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)OC(=O)N1CC=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/c1-15(2)41-27(40)36-7-6-18(14-36)19-8-23(24(10-22(19)29)37-12-16(3)35(5)17(4)13-37)34-26(39)20-11-33-25(38)9-21(20)28(30,31)32/h6,8-11,15-17,20H,7,12-14H2,1-5H3,(H,34,39)/t16-,17+,20?
InChIKeyIWZBVAWYBZEDLR-XEWABKELSA-N
MW579.60 g/mol
LogP4.25
Rot. Bonds5

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

propan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 164608172) has the molecular formula C28H33F4N5O4 and a molecular weight of 579.60 g/mol. Its IUPAC name is propan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID164608172
Molecular FormulaC28H33F4N5O4
Molecular Weight579.60 g/mol
Exact Mass579.25
IUPAC Namepropan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)OC(=O)N1CC=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/c1-15(2)41-27(40)36-7-6-18(14-36)19-8-23(24(10-22(19)29)37-12-16(3)35(5)17(4)13-37)34-26(39)20-11-33-25(38)9-21(20)28(30,31)32/h6,8-11,15-17,20H,7,12-14H2,1-5H3,(H,34,39)/t16-,17+,20?
InChIKeyIWZBVAWYBZEDLR-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'}

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Related Compounds

US11319299, Example 29
CID 164607829
US11319299, Example 85
CID 164607875
US11319299, Example 124
CID 164607896
US11319299, Example 166
CID 164607927
US11319299, Example 201
CID 164607939
US11319299, Example 235
CID 164607957
US11319299, Example 249
CID 164607968
US11319299, Example 373
CID 164608036
US11319299, Example 471
CID 164608097
US11319299, Example 472
CID 164608098
US11319299, Example 562
CID 164608147
US11319299, Example 585
CID 164608162

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of propan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate (CID 164608172) is propan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate is CC(C)OC(=O)N1CC=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 propan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is IWZBVAWYBZEDLR-XEWABKELSA-N. The full InChI is InChI=1S/C28H33F4N5O4/c1-15(2)41-27(40)36-7-6-18(14-36)19-8-23(24(10-22(19)29)37-12-16(3)35(5)17(4)13-37)34-26(39)20-11-33-25(38)9-21(20)28(30,31)32/h6,8-11,15-17,20H,7,12-14H2,1-5H3,(H,34,39)/t16-,17+,20?.
What are the key properties of propan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
propan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-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 propan-2-yl 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 164608172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).