4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid

C29H25FN6O3S — CID 139558828

IUPAC4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1nccs1)C(c1ccccc1)n1cc2ccc(-c3ccc(N4CCN(C(=O)O)CC4)cc3)c(F)c2n1
InChIInChI=1S/C29H25FN6O3S/c30-24-23(19-6-9-22(10-7-19)34-13-15-35(16-14-34)29(38)39)11-8-21-18-36(33-25(21)24)26(20-4-2-1-3-5-20)27(37)32-28-31-12-17-40-28/h1-12,17-18,26H,13-16H2,(H,38,39)(H,31,32,37)
InChIKeyVWDSNXWIPFHIEV-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.33
Rot. Bonds6

About 4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid

4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid (PubChem CID 139558828) has the molecular formula C29H25FN6O3S and a molecular weight of 556.62 g/mol. Its IUPAC name is 4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid
PubChem CID139558828
Molecular FormulaC29H25FN6O3S
Molecular Weight556.62 g/mol
Exact Mass556.17
IUPAC Name4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1nccs1)C(c1ccccc1)n1cc2ccc(-c3ccc(N4CCN(C(=O)O)CC4)cc3)c(F)c2n1
InChIInChI=1S/C29H25FN6O3S/c30-24-23(19-6-9-22(10-7-19)34-13-15-35(16-14-34)29(38)39)11-8-21-18-36(33-25(21)24)26(20-4-2-1-3-5-20)27(37)32-28-31-12-17-40-28/h1-12,17-18,26H,13-16H2,(H,38,39)(H,31,32,37)
InChIKeyVWDSNXWIPFHIEV-UHFFFAOYSA-N
XLogP5.33
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-fluoro-6-(4-piperazin-1-ylphenyl)indazol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 135151376
2-[6-[4-[4-[2-(1-cyclooctyl-4-hydroxypiperidin-4-yl)acetyl]piperazin-1-yl]phenyl]-7-fluoroindazol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 156515983
(2R)-2-(6-hydroxyindazol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 175779663
2-[5-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-(2-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 164828959
tert-butyl 4-[4-[5-[2-[(1R)-1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoroindazol-6-yl]-2-pyridinyl]piperazin-1-yl]butanoate
CID 175796998
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164828981
2-phenyl-2-pyrrol-1-yl-N-(1,3-thiazol-2-yl)acetamide
CID 52992847
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 41312846
2-[4,7-dichloro-6-[4-[4-(3-hydroxycyclobutyl)piperazin-1-yl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 155413463
2-(3-fluorophenyl)-2-[2-[4-(4-methylpiperazin-1-yl)phenyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 166041916
2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxo-2H-1,3-benzoxazin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 170644982
2-[5-[4-[4-[3-[2-[2-[2-[2-(3-methylsulfanylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 138534362

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid (CID 139558828) is 4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid is O=C(Nc1nccs1)C(c1ccccc1)n1cc2ccc(-c3ccc(N4CCN(C(=O)O)CC4)cc3)c(F)c2n1.
What is the InChIKey of 4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is VWDSNXWIPFHIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3S/c30-24-23(19-6-9-22(10-7-19)34-13-15-35(16-14-34)29(38)39)11-8-21-18-36(33-25(21)24)26(20-4-2-1-3-5-20)27(37)32-28-31-12-17-40-28/h1-12,17-18,26H,13-16H2,(H,38,39)(H,31,32,37).
What are the key properties of 4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid?
4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 556.62 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-fluoro-2-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139558828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).