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

C31H34F4N8O5 — CID 163541805

IUPAC4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]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[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C31H34F4N8O5/c1-17-15-43(16-18(2)39-17)25-11-23(32)20(9-24(25)40-29(48)21-14-36-26(44)10-22(21)31(33,34)35)19-12-37-30(38-13-19)42-7-5-41(6-8-42)27(45)3-4-28(46)47/h9-14,17-18,39H,3-8,15-16H2,1-2H3,(H,36,44)(H,40,48)(H,46,47)/t17-,18+
InChIKeyFBSTZPBFLJPHGC-HDICACEKSA-N
MW674.66 g/mol
LogP2.94
Rot. Bonds8

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

4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 163541805) has the molecular formula C31H34F4N8O5 and a molecular weight of 674.66 g/mol. Its IUPAC name is 4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID163541805
Molecular FormulaC31H34F4N8O5
Molecular Weight674.66 g/mol
Exact Mass674.26
IUPAC Name4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]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[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C31H34F4N8O5/c1-17-15-43(16-18(2)39-17)25-11-23(32)20(9-24(25)40-29(48)21-14-36-26(44)10-22(21)31(33,34)35)19-12-37-30(38-13-19)42-7-5-41(6-8-42)27(45)3-4-28(46)47/h9-14,17-18,39H,3-8,15-16H2,1-2H3,(H,36,44)(H,40,48)(H,46,47)/t17-,18+
InChIKeyFBSTZPBFLJPHGC-HDICACEKSA-N
XLogP2.94
TPSA163.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.66
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541704
US11319299, Example 381
CID 137376815
US11319299, Example 379
CID 138541789
US11319299, Example 316
CID 138542106
US11319299, Example 613
CID 138551435
US11319299, Example 608
CID 138551592
US11319299, Example 7
CID 164607808
US11319299, Example Table6.8
CID 164607809
US11319299, Example 33
CID 164607834
US11319299, Example 34
CID 164607835
US11319299, Example 72
CID 164607868
US11319299, Example 103
CID 164607886

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid (CID 163541805) is 4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]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[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1.
What is the InChIKey of 4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is FBSTZPBFLJPHGC-HDICACEKSA-N. The full InChI is InChI=1S/C31H34F4N8O5/c1-17-15-43(16-18(2)39-17)25-11-23(32)20(9-24(25)40-29(48)21-14-36-26(44)10-22(21)31(33,34)35)19-12-37-30(38-13-19)42-7-5-41(6-8-42)27(45)3-4-28(46)47/h9-14,17-18,39H,3-8,15-16H2,1-2H3,(H,36,44)(H,40,48)(H,46,47)/t17-,18+.
What are the key properties of 4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 674.66 g/mol, XLogP of 2.94, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]phenyl]pyrimidin-2-yl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 163541805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).