5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide

C21H19F2N5O2S — CID 44555131

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide
SMILESCc1cn2nc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)ccc2n1
InChIInChI=1S/C21H19F2N5O2S/c1-10-9-28-17(25-10)5-4-16(27-28)26-20-12(19(24)29)8-15(31-20)18-13(22)6-11(7-14(18)23)21(2,3)30/h4-9,30H,1-3H3,(H2,24,29)(H,26,27)
InChIKeyULFHJTFJAAQQOA-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.11
Rot. Bonds5

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide (PubChem CID 44555131) has the molecular formula C21H19F2N5O2S and a molecular weight of 443.48 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide
PubChem CID44555131
Molecular FormulaC21H19F2N5O2S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide
SMILESCc1cn2nc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)ccc2n1
InChIInChI=1S/C21H19F2N5O2S/c1-10-9-28-17(25-10)5-4-16(27-28)26-20-12(19(24)29)8-15(31-20)18-13(22)6-11(7-14(18)23)21(2,3)30/h4-9,30H,1-3H3,(H2,24,29)(H,26,27)
InChIKeyULFHJTFJAAQQOA-UHFFFAOYSA-N
XLogP4.11
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide (CID 44555131) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide is Cc1cn2nc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)ccc2n1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide?
The InChIKey is ULFHJTFJAAQQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2S/c1-10-9-28-17(25-10)5-4-16(27-28)26-20-12(19(24)29)8-15(31-20)18-13(22)6-11(7-14(18)23)21(2,3)30/h4-9,30H,1-3H3,(H2,24,29)(H,26,27).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylimidazo[1,2-b]pyridazin-6-yl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 44555131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).