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

C22H20F2N6O2S — CID 59525807

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1-c1cn[nH]n1
InChIInChI=1S/C22H20F2N6O2S/c1-10-12(16-9-26-30-29-16)4-5-18(27-10)28-21-13(20(25)31)8-17(33-21)19-14(23)6-11(7-15(19)24)22(2,3)32/h4-9,32H,1-3H3,(H2,25,31)(H,27,28)(H,26,29,30)
InChIKeyHTLIIXUCBYLAHV-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.25
Rot. Bonds6

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525807) 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-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525807
Molecular FormulaC22H20F2N6O2S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1-c1cn[nH]n1
InChIInChI=1S/C22H20F2N6O2S/c1-10-12(16-9-26-30-29-16)4-5-18(27-10)28-21-13(20(25)31)8-17(33-21)19-14(23)6-11(7-15(19)24)22(2,3)32/h4-9,32H,1-3H3,(H2,25,31)(H,27,28)(H,26,29,30)
InChIKeyHTLIIXUCBYLAHV-UHFFFAOYSA-N
XLogP4.25
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.25
H-Bond Donors ≤ 54
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-[[6-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525807) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(2H-triazol-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-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide is Cc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1-c1cn[nH]n1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is HTLIIXUCBYLAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2S/c1-10-12(16-9-26-30-29-16)4-5-18(27-10)28-21-13(20(25)31)8-17(33-21)19-14(23)6-11(7-15(19)24)22(2,3)32/h4-9,32H,1-3H3,(H2,25,31)(H,27,28)(H,26,29,30).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 4 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-[[6-methyl-5-(2H-triazol-4-yl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).