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

C22H20F2N6O2S — CID 59525656

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(1-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1cc(-c2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)nn1
InChIInChI=1S/C22H20F2N6O2S/c1-22(2,32)11-7-13(23)19(14(24)8-11)17-9-12(20(25)31)21(33-17)27-18-6-4-5-15(26-18)16-10-30(3)29-28-16/h4-10,32H,1-3H3,(H2,25,31)(H,26,27)
InChIKeyLJKRXPKIXGVXFP-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.95
Rot. Bonds6

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(1-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525656) has the molecular formula C22H20F2N6O2S and a molecular weight of 470.51 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(1-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(1-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525656
Molecular FormulaC22H20F2N6O2S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(1-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCn1cc(-c2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)nn1
InChIInChI=1S/C22H20F2N6O2S/c1-22(2,32)11-7-13(23)19(14(24)8-11)17-9-12(20(25)31)21(33-17)27-18-6-4-5-15(26-18)16-10-30(3)29-28-16/h4-10,32H,1-3H3,(H2,25,31)(H,26,27)
InChIKeyLJKRXPKIXGVXFP-UHFFFAOYSA-N
XLogP3.95
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.95
H-Bond Donors ≤ 53
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-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(1-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525656) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(1-methyltriazol-4-yl)-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-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(1-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide is Cn1cc(-c2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)nn1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(1-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is LJKRXPKIXGVXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2S/c1-22(2,32)11-7-13(23)19(14(24)8-11)17-9-12(20(25)31)21(33-17)27-18-6-4-5-15(26-18)16-10-30(3)29-28-16/h4-10,32H,1-3H3,(H2,25,31)(H,26,27).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(1-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(1-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 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-methyltriazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).