2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one

C29H32FN7O2S — CID 56929423

IUPAC2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)n(C)n2)cc(F)cc1N1Cc2cc(C(C)(C)C)sc2C1=O
InChIInChI=1S/C29H32FN7O2S/c1-16-20(10-18(30)11-23(16)36-14-17-9-24(29(2,3)4)40-26(17)28(36)39)21-13-22(27(38)35(6)32-21)31-25-12-19-15-34(5)7-8-37(19)33-25/h9-13H,7-8,14-15H2,1-6H3,(H,31,33)
InChIKeyZEFMQXXOMKFGIF-UHFFFAOYSA-N
MW561.69 g/mol
LogP4.80
Rot. Bonds4

About 2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 56929423) has the molecular formula C29H32FN7O2S and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID56929423
Molecular FormulaC29H32FN7O2S
Molecular Weight561.69 g/mol
Exact Mass561.23
IUPAC Name2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)n(C)n2)cc(F)cc1N1Cc2cc(C(C)(C)C)sc2C1=O
InChIInChI=1S/C29H32FN7O2S/c1-16-20(10-18(30)11-23(16)36-14-17-9-24(29(2,3)4)40-26(17)28(36)39)21-13-22(27(38)35(6)32-21)31-25-12-19-15-34(5)7-8-37(19)33-25/h9-13H,7-8,14-15H2,1-6H3,(H,31,33)
InChIKeyZEFMQXXOMKFGIF-UHFFFAOYSA-N
XLogP4.80
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 56929423) is 2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one is Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)n(C)n2)cc(F)cc1N1Cc2cc(C(C)(C)C)sc2C1=O.
What is the InChIKey of 2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is ZEFMQXXOMKFGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O2S/c1-16-20(10-18(30)11-23(16)36-14-17-9-24(29(2,3)4)40-26(17)28(36)39)21-13-22(27(38)35(6)32-21)31-25-12-19-15-34(5)7-8-37(19)33-25/h9-13H,7-8,14-15H2,1-6H3,(H,31,33).
What are the key properties of 2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 561.69 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-fluoro-2-methyl-3-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 56929423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).