N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide

C26H25FN6O3 — CID 46221926

IUPACN-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESCC(C)(O)c1ccc(C(=O)Nc2cc(-c3cc(Nc4cc(C5CC5)[nH]n4)c(=O)[nH]n3)ccc2F)cc1
InChIInChI=1S/C26H25FN6O3/c1-26(2,36)17-8-5-15(6-9-17)24(34)29-21-11-16(7-10-18(21)27)19-12-22(25(35)33-31-19)28-23-13-20(30-32-23)14-3-4-14/h5-14,36H,3-4H2,1-2H3,(H,29,34)(H,33,35)(H2,28,30,31,32)
InChIKeyJKJRMCPDPSRSQU-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.40
Rot. Bonds7

About N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide

N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 46221926) has the molecular formula C26H25FN6O3 and a molecular weight of 488.52 g/mol. Its IUPAC name is N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide
PubChem CID46221926
Molecular FormulaC26H25FN6O3
Molecular Weight488.52 g/mol
Exact Mass488.20
IUPAC NameN-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESCC(C)(O)c1ccc(C(=O)Nc2cc(-c3cc(Nc4cc(C5CC5)[nH]n4)c(=O)[nH]n3)ccc2F)cc1
InChIInChI=1S/C26H25FN6O3/c1-26(2,36)17-8-5-15(6-9-17)24(34)29-21-11-16(7-10-18(21)27)19-12-22(25(35)33-31-19)28-23-13-20(30-32-23)14-3-4-14/h5-14,36H,3-4H2,1-2H3,(H,29,34)(H,33,35)(H2,28,30,31,32)
InChIKeyJKJRMCPDPSRSQU-UHFFFAOYSA-N
XLogP4.40
TPSA135.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The IUPAC name of N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 46221926) is N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide is CC(C)(O)c1ccc(C(=O)Nc2cc(-c3cc(Nc4cc(C5CC5)[nH]n4)c(=O)[nH]n3)ccc2F)cc1.
What is the InChIKey of N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The InChIKey is JKJRMCPDPSRSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3/c1-26(2,36)17-8-5-15(6-9-17)24(34)29-21-11-16(7-10-18(21)27)19-12-22(25(35)33-31-19)28-23-13-20(30-32-23)14-3-4-14/h5-14,36H,3-4H2,1-2H3,(H,29,34)(H,33,35)(H2,28,30,31,32).
What are the key properties of N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide?
N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 488.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 46221926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).