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

C23H25F2N3O3S — CID 59525873

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1C(C)(C)O
InChIInChI=1S/C23H25F2N3O3S/c1-11-14(23(4,5)31)6-7-18(27-11)28-21-13(20(26)29)10-17(32-21)19-15(24)8-12(9-16(19)25)22(2,3)30/h6-10,30-31H,1-5H3,(H2,26,29)(H,27,28)
InChIKeyQRRVAJJIFVROJW-UHFFFAOYSA-N
MW461.53 g/mol
LogP4.69
Rot. Bonds6

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525873) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525873
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1C(C)(C)O
InChIInChI=1S/C23H25F2N3O3S/c1-11-14(23(4,5)31)6-7-18(27-11)28-21-13(20(26)29)10-17(32-21)19-15(24)8-12(9-16(19)25)22(2,3)30/h6-10,30-31H,1-5H3,(H2,26,29)(H,27,28)
InChIKeyQRRVAJJIFVROJW-UHFFFAOYSA-N
XLogP4.69
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525873) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide is Cc1nc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)ccc1C(C)(C)O.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is QRRVAJJIFVROJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-11-14(23(4,5)31)6-7-18(27-11)28-21-13(20(26)29)10-17(32-21)19-15(24)8-12(9-16(19)25)22(2,3)30/h6-10,30-31H,1-5H3,(H2,26,29)(H,27,28).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-(2-hydroxypropan-2-yl)-6-methyl-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).