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

C29H32FN7O3 — CID 46223984

IUPACN-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide
SMILESCOC(C)(C)c1ccc(C(=O)Nc2c(F)ccc(-c3cc(Nc4cc5n(n4)CCN(C)C5)c(=O)[nH]n3)c2C)cc1
InChIInChI=1S/C29H32FN7O3/c1-17-21(10-11-22(30)26(17)32-27(38)18-6-8-19(9-7-18)29(2,3)40-5)23-15-24(28(39)34-33-23)31-25-14-20-16-36(4)12-13-37(20)35-25/h6-11,14-15H,12-13,16H2,1-5H3,(H,32,38)(H,34,39)(H,31,33,35)
InChIKeySYKFWMDXYGFVHQ-UHFFFAOYSA-N
MW545.62 g/mol
LogP4.40
Rot. Bonds7

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

N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide (PubChem CID 46223984) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide
PubChem CID46223984
Molecular FormulaC29H32FN7O3
Molecular Weight545.62 g/mol
Exact Mass545.26
IUPAC NameN-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide
SMILESCOC(C)(C)c1ccc(C(=O)Nc2c(F)ccc(-c3cc(Nc4cc5n(n4)CCN(C)C5)c(=O)[nH]n3)c2C)cc1
InChIInChI=1S/C29H32FN7O3/c1-17-21(10-11-22(30)26(17)32-27(38)18-6-8-19(9-7-18)29(2,3)40-5)23-15-24(28(39)34-33-23)31-25-14-20-16-36(4)12-13-37(20)35-25/h6-11,14-15H,12-13,16H2,1-5H3,(H,32,38)(H,34,39)(H,31,33,35)
InChIKeySYKFWMDXYGFVHQ-UHFFFAOYSA-N
XLogP4.40
TPSA117.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide?
The IUPAC name of N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide (CID 46223984) is N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide.
What is the SMILES notation for N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide?
The canonical SMILES for N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide is COC(C)(C)c1ccc(C(=O)Nc2c(F)ccc(-c3cc(Nc4cc5n(n4)CCN(C)C5)c(=O)[nH]n3)c2C)cc1.
What is the InChIKey of N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide?
The InChIKey is SYKFWMDXYGFVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-17-21(10-11-22(30)26(17)32-27(38)18-6-8-19(9-7-18)29(2,3)40-5)23-15-24(28(39)34-33-23)31-25-14-20-16-36(4)12-13-37(20)35-25/h6-11,14-15H,12-13,16H2,1-5H3,(H,32,38)(H,34,39)(H,31,33,35).
What are the key properties of N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide?
N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide has a molecular weight of 545.62 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-2-methyl-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(2-methoxypropan-2-yl)benzamide is sourced from PubChem (CID 46223984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).