2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one

C28H29FN6O3S — CID 56928234

IUPAC2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCn1nc(-c2ccc(F)c(N3Cc4cc(C(C)(C)C)sc4C3=O)c2CO)cc(Nc2cc(C3CC3)[nH]n2)c1=O
InChIInChI=1S/C28H29FN6O3S/c1-28(2,3)22-9-15-12-35(27(38)25(15)39-22)24-17(13-36)16(7-8-18(24)29)20-10-21(26(37)34(4)33-20)30-23-11-19(31-32-23)14-5-6-14/h7-11,14,36H,5-6,12-13H2,1-4H3,(H2,30,31,32)
InChIKeyMIQUFODDYYIVOG-UHFFFAOYSA-N
MW548.64 g/mol
LogP4.94
Rot. Bonds6

About 2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 56928234) has the molecular formula C28H29FN6O3S and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID56928234
Molecular FormulaC28H29FN6O3S
Molecular Weight548.64 g/mol
Exact Mass548.20
IUPAC Name2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCn1nc(-c2ccc(F)c(N3Cc4cc(C(C)(C)C)sc4C3=O)c2CO)cc(Nc2cc(C3CC3)[nH]n2)c1=O
InChIInChI=1S/C28H29FN6O3S/c1-28(2,3)22-9-15-12-35(27(38)25(15)39-22)24-17(13-36)16(7-8-18(24)29)20-10-21(26(37)34(4)33-20)30-23-11-19(31-32-23)14-5-6-14/h7-11,14,36H,5-6,12-13H2,1-4H3,(H2,30,31,32)
InChIKeyMIQUFODDYYIVOG-UHFFFAOYSA-N
XLogP4.94
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 56928234) is 2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one is Cn1nc(-c2ccc(F)c(N3Cc4cc(C(C)(C)C)sc4C3=O)c2CO)cc(Nc2cc(C3CC3)[nH]n2)c1=O.
What is the InChIKey of 2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is MIQUFODDYYIVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3S/c1-28(2,3)22-9-15-12-35(27(38)25(15)39-22)24-17(13-36)16(7-8-18(24)29)20-10-21(26(37)34(4)33-20)30-23-11-19(31-32-23)14-5-6-14/h7-11,14,36H,5-6,12-13H2,1-4H3,(H2,30,31,32).
What are the key properties of 2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 548.64 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[3-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxopyridazin-3-yl]-6-fluoro-2-(hydroxymethyl)phenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 56928234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).