5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C24H24F2N6O2S — CID 25126500

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1ccc(NCc2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)n1
InChIInChI=1S/C24H24F2N6O2S/c1-24(2,34)13-9-16(25)21(17(26)10-13)18-11-15(22(27)33)23(35-18)30-20-6-4-5-14(29-20)12-28-19-7-8-32(3)31-19/h4-11,34H,12H2,1-3H3,(H2,27,33)(H,28,31)(H,29,30)
InChIKeyCLTRUXVANPHLFC-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.50
Rot. Bonds8

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25126500) has the molecular formula C24H24F2N6O2S and a molecular weight of 498.56 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID25126500
Molecular FormulaC24H24F2N6O2S
Molecular Weight498.56 g/mol
Exact Mass498.16
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1ccc(NCc2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)n1
InChIInChI=1S/C24H24F2N6O2S/c1-24(2,34)13-9-16(25)21(17(26)10-13)18-11-15(22(27)33)23(35-18)30-20-6-4-5-14(29-20)12-28-19-7-8-32(3)31-19/h4-11,34H,12H2,1-3H3,(H2,27,33)(H,28,31)(H,29,30)
InChIKeyCLTRUXVANPHLFC-UHFFFAOYSA-N
XLogP4.50
TPSA118.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25126500) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is Cn1ccc(NCc2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)n1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is CLTRUXVANPHLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2S/c1-24(2,34)13-9-16(25)21(17(26)10-13)18-11-15(22(27)33)23(35-18)30-20-6-4-5-14(29-20)12-28-19-7-8-32(3)31-19/h4-11,34H,12H2,1-3H3,(H2,27,33)(H,28,31)(H,29,30).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 4.50, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(1-methylpyrazol-3-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25126500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).