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

C22H20F2N6O2S — CID 59525862

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4nccn4)n3)s2)c(F)c1
InChIInChI=1S/C22H20F2N6O2S/c1-22(2,32)12-8-15(23)19(16(24)9-12)17-10-14(20(25)31)21(33-17)29-18-5-3-4-13(28-18)11-30-26-6-7-27-30/h3-10,32H,11H2,1-2H3,(H2,25,31)(H,28,29)
InChIKeyBBGMTSBHUJBYHW-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.80
Rot. Bonds7

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525862) 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-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID59525862
Molecular FormulaC22H20F2N6O2S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4nccn4)n3)s2)c(F)c1
InChIInChI=1S/C22H20F2N6O2S/c1-22(2,32)12-8-15(23)19(16(24)9-12)17-10-14(20(25)31)21(33-17)29-18-5-3-4-13(28-18)11-30-26-6-7-27-30/h3-10,32H,11H2,1-2H3,(H2,25,31)(H,28,29)
InChIKeyBBGMTSBHUJBYHW-UHFFFAOYSA-N
XLogP3.80
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.80
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-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525862) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(Cn4nccn4)n3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is BBGMTSBHUJBYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2S/c1-22(2,32)12-8-15(23)19(16(24)9-12)17-10-14(20(25)31)21(33-17)29-18-5-3-4-13(28-18)11-30-26-6-7-27-30/h3-10,32H,11H2,1-2H3,(H2,25,31)(H,28,29).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 470.51 g/mol, XLogP of 3.80, 7 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-(triazol-2-ylmethyl)-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).