4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid

C32H36F4N8O5 — CID 164607996

IUPAC4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C(=O)CCC(=O)O)CC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C32H36F4N8O5/c1-18-16-44(17-19(2)41(18)3)26-12-24(33)21(10-25(26)40-30(49)22-15-37-27(45)11-23(22)32(34,35)36)20-13-38-31(39-14-20)43-8-6-42(7-9-43)28(46)4-5-29(47)48/h10-15,18-19,22H,4-9,16-17H2,1-3H3,(H,40,49)(H,47,48)/t18-,19+,22?
InChIKeyUTWFUBTZKJRENK-QIDMFYOTSA-N
MW688.68 g/mol
LogP2.98
Rot. Bonds8

About 4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 164607996) has the molecular formula C32H36F4N8O5 and a molecular weight of 688.68 g/mol. Its IUPAC name is 4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID164607996
Molecular FormulaC32H36F4N8O5
Molecular Weight688.68 g/mol
Exact Mass688.27
IUPAC Name4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
SMILESC[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C(=O)CCC(=O)O)CC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C32H36F4N8O5/c1-18-16-44(17-19(2)41(18)3)26-12-24(33)21(10-25(26)40-30(49)22-15-37-27(45)11-23(22)32(34,35)36)20-13-38-31(39-14-20)43-8-6-42(7-9-43)28(46)4-5-29(47)48/h10-15,18-19,22H,4-9,16-17H2,1-3H3,(H,40,49)(H,47,48)/t18-,19+,22?
InChIKeyUTWFUBTZKJRENK-QIDMFYOTSA-N
XLogP2.98
TPSA151.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.68
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid (CID 164607996) is 4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid is C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C(=O)CCC(=O)O)CC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of 4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is UTWFUBTZKJRENK-QIDMFYOTSA-N. The full InChI is InChI=1S/C32H36F4N8O5/c1-18-16-44(17-19(2)41(18)3)26-12-24(33)21(10-25(26)40-30(49)22-15-37-27(45)11-23(22)32(34,35)36)20-13-38-31(39-14-20)43-8-6-42(7-9-43)28(46)4-5-29(47)48/h10-15,18-19,22H,4-9,16-17H2,1-3H3,(H,40,49)(H,47,48)/t18-,19+,22?.
What are the key properties of 4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 688.68 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 164607996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).