2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

C24H24FN7O4S — CID 59525783

IUPAC2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(O)c4cn(CC(N)=O)nn4)n3)s2)c(F)c1
InChIInChI=1S/C24H24FN7O4S/c1-24(2,36)12-6-7-13(15(25)8-12)18-9-14(22(27)35)23(37-18)29-20-5-3-4-16(28-20)21(34)17-10-32(31-30-17)11-19(26)33/h3-10,21,34,36H,11H2,1-2H3,(H2,26,33)(H2,27,35)(H,28,29)
InChIKeyXNPSXRPYYBKWCL-UHFFFAOYSA-N
MW525.57 g/mol
LogP2.18
Rot. Bonds9

About 2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 59525783) has the molecular formula C24H24FN7O4S and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
PubChem CID59525783
Molecular FormulaC24H24FN7O4S
Molecular Weight525.57 g/mol
Exact Mass525.16
IUPAC Name2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(O)c4cn(CC(N)=O)nn4)n3)s2)c(F)c1
InChIInChI=1S/C24H24FN7O4S/c1-24(2,36)12-6-7-13(15(25)8-12)18-9-14(22(27)35)23(37-18)29-20-5-3-4-16(28-20)21(34)17-10-32(31-30-17)11-19(26)33/h3-10,21,34,36H,11H2,1-2H3,(H2,26,33)(H2,27,35)(H,28,29)
InChIKeyXNPSXRPYYBKWCL-UHFFFAOYSA-N
XLogP2.18
TPSA182.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 59525783) is 2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(C(O)c4cn(CC(N)=O)nn4)n3)s2)c(F)c1.
What is the InChIKey of 2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is XNPSXRPYYBKWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O4S/c1-24(2,36)12-6-7-13(15(25)8-12)18-9-14(22(27)35)23(37-18)29-20-5-3-4-16(28-20)21(34)17-10-32(31-30-17)11-19(26)33/h3-10,21,34,36H,11H2,1-2H3,(H2,26,33)(H2,27,35)(H,28,29).
What are the key properties of 2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 525.57 g/mol, XLogP of 2.18, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[1-(2-amino-2-oxoethyl)triazol-4-yl]-hydroxymethyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 59525783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).