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

C28H27F4N7O3 — CID 67996167

IUPAC2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
SMILESCc1cc(C(C)(O)C(F)(F)F)cc(F)c1C(=O)Nc1cccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c1
InChIInChI=1S/C28H27F4N7O3/c1-15-9-17(27(2,42)28(30,31)32)11-20(29)24(15)26(41)33-18-6-4-5-16(10-18)21-13-22(25(40)36-35-21)34-23-12-19-14-38(3)7-8-39(19)37-23/h4-6,9-13,42H,7-8,14H2,1-3H3,(H,33,41)(H,36,40)(H,34,35,37)
InChIKeyXINAYEZHWOPEDH-UHFFFAOYSA-N
MW585.56 g/mol
LogP4.29
Rot. Bonds6

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

2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide (PubChem CID 67996167) has the molecular formula C28H27F4N7O3 and a molecular weight of 585.56 g/mol. Its IUPAC name is 2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
PubChem CID67996167
Molecular FormulaC28H27F4N7O3
Molecular Weight585.56 g/mol
Exact Mass585.21
IUPAC Name2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
SMILESCc1cc(C(C)(O)C(F)(F)F)cc(F)c1C(=O)Nc1cccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c1
InChIInChI=1S/C28H27F4N7O3/c1-15-9-17(27(2,42)28(30,31)32)11-20(29)24(15)26(41)33-18-6-4-5-16(10-18)21-13-22(25(40)36-35-21)34-23-12-19-14-38(3)7-8-39(19)37-23/h4-6,9-13,42H,7-8,14H2,1-3H3,(H,33,41)(H,36,40)(H,34,35,37)
InChIKeyXINAYEZHWOPEDH-UHFFFAOYSA-N
XLogP4.29
TPSA128.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
The IUPAC name of 2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide (CID 67996167) is 2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for 2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for 2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide is Cc1cc(C(C)(O)C(F)(F)F)cc(F)c1C(=O)Nc1cccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c1.
What is the InChIKey of 2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
The InChIKey is XINAYEZHWOPEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O3/c1-15-9-17(27(2,42)28(30,31)32)11-20(29)24(15)26(41)33-18-6-4-5-16(10-18)21-13-22(25(40)36-35-21)34-23-12-19-14-38(3)7-8-39(19)37-23/h4-6,9-13,42H,7-8,14H2,1-3H3,(H,33,41)(H,36,40)(H,34,35,37).
What are the key properties of 2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide has a molecular weight of 585.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-N-[3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 67996167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).