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

C28H30FN7O3 — CID 67428088

IUPACN-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESCn1nc(Nc2cc(-c3ccc(F)c(NC(=O)c4ccc(C(C)(C)O)cc4)c3)n[nH]c2=O)cc1CN1CCC1
InChIInChI=1S/C28H30FN7O3/c1-28(2,39)19-8-5-17(6-9-19)26(37)31-23-13-18(7-10-21(23)29)22-15-24(27(38)33-32-22)30-25-14-20(35(3)34-25)16-36-11-4-12-36/h5-10,13-15,39H,4,11-12,16H2,1-3H3,(H,31,37)(H,33,38)(H,30,32,34)
InChIKeyIDGOJCXNDFSURB-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.74
Rot. Bonds8

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

N-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 67428088) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide
PubChem CID67428088
Molecular FormulaC28H30FN7O3
Molecular Weight531.59 g/mol
Exact Mass531.24
IUPAC NameN-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESCn1nc(Nc2cc(-c3ccc(F)c(NC(=O)c4ccc(C(C)(C)O)cc4)c3)n[nH]c2=O)cc1CN1CCC1
InChIInChI=1S/C28H30FN7O3/c1-28(2,39)19-8-5-17(6-9-19)26(37)31-23-13-18(7-10-21(23)29)22-15-24(27(38)33-32-22)30-25-14-20(35(3)34-25)16-36-11-4-12-36/h5-10,13-15,39H,4,11-12,16H2,1-3H3,(H,31,37)(H,33,38)(H,30,32,34)
InChIKeyIDGOJCXNDFSURB-UHFFFAOYSA-N
XLogP3.74
TPSA128.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-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-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 67428088) is N-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-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-(azetidin-1-ylmethyl)-1-methylpyrazol-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-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide is Cn1nc(Nc2cc(-c3ccc(F)c(NC(=O)c4ccc(C(C)(C)O)cc4)c3)n[nH]c2=O)cc1CN1CCC1.
What is the InChIKey of N-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The InChIKey is IDGOJCXNDFSURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-28(2,39)19-8-5-17(6-9-19)26(37)31-23-13-18(7-10-21(23)29)22-15-24(27(38)33-32-22)30-25-14-20(35(3)34-25)16-36-11-4-12-36/h5-10,13-15,39H,4,11-12,16H2,1-3H3,(H,31,37)(H,33,38)(H,30,32,34).
What are the key properties of N-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide?
N-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 531.59 g/mol, XLogP of 3.74, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[[5-(azetidin-1-ylmethyl)-1-methylpyrazol-3-yl]amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 67428088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).