N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

C27H28FN7O3 — CID 58540428

IUPACN-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESCN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5ccc(C(C)(C)O)cc5)c4)n[nH]c3=O)cc2C1
InChIInChI=1S/C27H28FN7O3/c1-27(2,38)18-7-4-16(5-8-18)25(36)30-22-12-17(6-9-20(22)28)21-14-23(26(37)32-31-21)29-24-13-19-15-34(3)10-11-35(19)33-24/h4-9,12-14,38H,10-11,15H2,1-3H3,(H,30,36)(H,32,37)(H,29,31,33)
InChIKeyJYVZHJVKOYZUBQ-UHFFFAOYSA-N
MW517.57 g/mol
LogP3.44
Rot. Bonds6

About N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 58540428) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
PubChem CID58540428
Molecular FormulaC27H28FN7O3
Molecular Weight517.57 g/mol
Exact Mass517.22
IUPAC NameN-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESCN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5ccc(C(C)(C)O)cc5)c4)n[nH]c3=O)cc2C1
InChIInChI=1S/C27H28FN7O3/c1-27(2,38)18-7-4-16(5-8-18)25(36)30-22-12-17(6-9-20(22)28)21-14-23(26(37)32-31-21)29-24-13-19-15-34(3)10-11-35(19)33-24/h4-9,12-14,38H,10-11,15H2,1-3H3,(H,30,36)(H,32,37)(H,29,31,33)
InChIKeyJYVZHJVKOYZUBQ-UHFFFAOYSA-N
XLogP3.44
TPSA128.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The IUPAC name of N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 58540428) is N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5ccc(C(C)(C)O)cc5)c4)n[nH]c3=O)cc2C1.
What is the InChIKey of N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The InChIKey is JYVZHJVKOYZUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-27(2,38)18-7-4-16(5-8-18)25(36)30-22-12-17(6-9-20(22)28)21-14-23(26(37)32-31-21)29-24-13-19-15-34(3)10-11-35(19)33-24/h4-9,12-14,38H,10-11,15H2,1-3H3,(H,30,36)(H,32,37)(H,29,31,33).
What are the key properties of N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 517.57 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 58540428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).