3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide

C22H21FN8O — CID 122289126

IUPAC3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCNc1ccc(Nc2ccncc2)nn1
InChIInChI=1S/C22H21FN8O/c1-31-19(14-18(30-31)15-2-4-16(23)5-3-15)22(32)26-13-12-25-20-6-7-21(29-28-20)27-17-8-10-24-11-9-17/h2-11,14H,12-13H2,1H3,(H,25,28)(H,26,32)(H,24,27,29)
InChIKeyNSQOWPSLJFIWGM-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.00
Rot. Bonds8

About 3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide (PubChem CID 122289126) has the molecular formula C22H21FN8O and a molecular weight of 432.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide
PubChem CID122289126
Molecular FormulaC22H21FN8O
Molecular Weight432.46 g/mol
Exact Mass432.18
IUPAC Name3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCNc1ccc(Nc2ccncc2)nn1
InChIInChI=1S/C22H21FN8O/c1-31-19(14-18(30-31)15-2-4-16(23)5-3-15)22(32)26-13-12-25-20-6-7-21(29-28-20)27-17-8-10-24-11-9-17/h2-11,14H,12-13H2,1H3,(H,25,28)(H,26,32)(H,24,27,29)
InChIKeyNSQOWPSLJFIWGM-UHFFFAOYSA-N
XLogP3.00
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700102
2-(4-fluorophenyl)-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]acetamide
CID 121065151
3-(4-fluorophenyl)-1-methyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide
CID 122292068
3,4-dimethyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56699027
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122324623
4-iodo-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121065155
4-acetyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 122289215
3-(4-fluorophenyl)-1-methyl-N-[2-(2-oxopyrimidin-1-yl)ethyl]pyrazole-5-carboxamide
CID 131703935
N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 42111935
3-fluoro-4-methoxy-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 122289154
3-(4-fluorophenyl)-1-methyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 121083917
1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065120

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide (CID 122289126) is 3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCNc1ccc(Nc2ccncc2)nn1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide?
The InChIKey is NSQOWPSLJFIWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O/c1-31-19(14-18(30-31)15-2-4-16(23)5-3-15)22(32)26-13-12-25-20-6-7-21(29-28-20)27-17-8-10-24-11-9-17/h2-11,14H,12-13H2,1H3,(H,25,28)(H,26,32)(H,24,27,29).
What are the key properties of 3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide has a molecular weight of 432.46 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 122289126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).