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

C25H29FN4O4S — CID 68739143

IUPAC5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCOCC4CO)n3)s2)c(F)c1
InChIInChI=1S/C25H29FN4O4S/c1-15(12-31)16-5-6-19(21(26)9-16)22-10-20(24(27)33)25(35-22)29-23-4-2-3-17(28-23)11-30-7-8-34-14-18(30)13-32/h2-6,9-10,15,18,31-32H,7-8,11-14H2,1H3,(H2,27,33)(H,28,29)
InChIKeyJMLDCMUQOVYUSG-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.08
Rot. Bonds9

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

5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 68739143) has the molecular formula C25H29FN4O4S and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID68739143
Molecular FormulaC25H29FN4O4S
Molecular Weight500.60 g/mol
Exact Mass500.19
IUPAC Name5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCOCC4CO)n3)s2)c(F)c1
InChIInChI=1S/C25H29FN4O4S/c1-15(12-31)16-5-6-19(21(26)9-16)22-10-20(24(27)33)25(35-22)29-23-4-2-3-17(28-23)11-30-7-8-34-14-18(30)13-32/h2-6,9-10,15,18,31-32H,7-8,11-14H2,1H3,(H2,27,33)(H,28,29)
InChIKeyJMLDCMUQOVYUSG-UHFFFAOYSA-N
XLogP3.08
TPSA120.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 68739143) is 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(CO)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCOCC4CO)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is JMLDCMUQOVYUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S/c1-15(12-31)16-5-6-19(21(26)9-16)22-10-20(24(27)33)25(35-22)29-23-4-2-3-17(28-23)11-30-7-8-34-14-18(30)13-32/h2-6,9-10,15,18,31-32H,7-8,11-14H2,1H3,(H2,27,33)(H,28,29).
What are the key properties of 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[3-(hydroxymethyl)morpholin-4-yl]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 68739143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).