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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C28H27F4N7O3 — CID 46223485

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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C28H27F4N7O3/c1-15-19(21-13-22(26(41)36-35-21)33-23-12-18-14-38(3)10-11-39(18)37-23)8-9-20(29)24(15)34-25(40)16-4-6-17(7-5-16)27(2,42)28(30,31)32/h4-9,12-13,42H,10-11,14H2,1-3H3,(H,34,40)(H,36,41)(H,33,35,37)/t27-/m1/s1
InChIKeyZTJVMFAFTBETRI-HHHXNRCGSA-N
MW585.56 g/mol
LogP4.29
Rot. Bonds6

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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 46223485) has the molecular formula C28H27F4N7O3 and a molecular weight of 585.56 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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID46223485
Molecular FormulaC28H27F4N7O3
Molecular Weight585.56 g/mol
Exact Mass585.21
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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C28H27F4N7O3/c1-15-19(21-13-22(26(41)36-35-21)33-23-12-18-14-38(3)10-11-39(18)37-23)8-9-20(29)24(15)34-25(40)16-4-6-17(7-5-16)27(2,42)28(30,31)32/h4-9,12-13,42H,10-11,14H2,1-3H3,(H,34,40)(H,36,41)(H,33,35,37)/t27-/m1/s1
InChIKeyZTJVMFAFTBETRI-HHHXNRCGSA-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

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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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 46223485) 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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1ccc([C@@](C)(O)C(F)(F)F)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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is ZTJVMFAFTBETRI-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27F4N7O3/c1-15-19(21-13-22(26(41)36-35-21)33-23-12-18-14-38(3)10-11-39(18)37-23)8-9-20(29)24(15)34-25(40)16-4-6-17(7-5-16)27(2,42)28(30,31)32/h4-9,12-13,42H,10-11,14H2,1-3H3,(H,34,40)(H,36,41)(H,33,35,37)/t27-/m1/s1.
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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-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-[(2R)-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 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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 46223485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).