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Sebetralstat

C26H26FN5O4 — CID 121365142

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F
InChIInChI=1S/C26H26FN5O4/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)
InChIKeyKGMPDQIYDKKXRD-UHFFFAOYSA-N
MW491.52 g/mol
LogP2.76
Rot. Bonds10

About Sebetralstat

Sebetralstat (PubChem CID 121365142) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameSebetralstat
PubChem CID121365142
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC NameN-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F
InChIInChI=1S/C26H26FN5O4/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)
InChIKeyKGMPDQIYDKKXRD-UHFFFAOYSA-N
XLogP2.76
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Feniralstat
CID 139301832
Kallikrein-IN-1
CID 121365006
N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)H-pyrazolo[1,5-a]pyridine-3-carboxamide
CID 11057969
[4-(4-fluorophenyl)piperazino][1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanone
CID 2812819
US10364238, Example 64
CID 121365036
US10364238, Example 53
CID 121365056
US10364238, Example 31
CID 121365063
US10364238, Example 66
CID 121365096
US10364238, Example 54
CID 121365119
US10364238, Example 52
CID 121365123
US10364238, Example 129
CID 121365133
US11001578, Example 99
CID 121365144

Frequently Asked Questions

What is the IUPAC name of Sebetralstat?
The IUPAC name of Sebetralstat (CID 121365142) is N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for Sebetralstat?
The canonical SMILES for Sebetralstat is COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F.
What is the InChIKey of Sebetralstat?
The InChIKey is KGMPDQIYDKKXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-35-17-22-20(26(34)29-13-21-25(27)23(36-2)10-11-28-21)16-32(30-22)15-19-8-6-18(7-9-19)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34).
What are the key properties of Sebetralstat?
Sebetralstat has a molecular weight of 491.52 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Sebetralstat is sourced from PubChem (CID 121365142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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