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

C26H30FN5O4S — CID 25125831

IUPAC5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNCC(=O)N4CCOCC4)n3)s2)c(F)c1
InChIInChI=1S/C26H30FN5O4S/c1-26(2,35)16-6-7-18(20(27)12-16)21-13-19(24(28)34)25(37-21)31-22-5-3-4-17(30-22)14-29-15-23(33)32-8-10-36-11-9-32/h3-7,12-13,29,35H,8-11,14-15H2,1-2H3,(H2,28,34)(H,30,31)
InChIKeyDXBXRNYQTMFUJS-UHFFFAOYSA-N
MW527.62 g/mol
LogP2.97
Rot. Bonds9

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

5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25125831) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID25125831
Molecular FormulaC26H30FN5O4S
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Name5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNCC(=O)N4CCOCC4)n3)s2)c(F)c1
InChIInChI=1S/C26H30FN5O4S/c1-26(2,35)16-6-7-18(20(27)12-16)21-13-19(24(28)34)25(37-21)31-22-5-3-4-17(30-22)14-29-15-23(33)32-8-10-36-11-9-32/h3-7,12-13,29,35H,8-11,14-15H2,1-2H3,(H2,28,34)(H,30,31)
InChIKeyDXBXRNYQTMFUJS-UHFFFAOYSA-N
XLogP2.97
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.97
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-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25125831) is 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CNCC(=O)N4CCOCC4)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is DXBXRNYQTMFUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c1-26(2,35)16-6-7-18(20(27)12-16)21-13-19(24(28)34)25(37-21)31-22-5-3-4-17(30-22)14-29-15-23(33)32-8-10-36-11-9-32/h3-7,12-13,29,35H,8-11,14-15H2,1-2H3,(H2,28,34)(H,30,31).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 2.97, 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-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(2-morpholin-4-yl-2-oxoethyl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25125831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).