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

C28H33F2N5O5S2 — CID 59525950

IUPAC2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CN(CC(=O)NC4CCCC4)S(C)(=O)=O)n3)s2)c(F)c1
InChIInChI=1S/C28H33F2N5O5S2/c1-28(2,38)16-11-20(29)25(21(30)12-16)22-13-19(26(31)37)27(41-22)34-23-10-6-9-18(32-23)14-35(42(3,39)40)15-24(36)33-17-7-4-5-8-17/h6,9-13,17,38H,4-5,7-8,14-15H2,1-3H3,(H2,31,37)(H,32,34)(H,33,36)
InChIKeyHSJOIUICDBWWQF-UHFFFAOYSA-N
MW621.73 g/mol
LogP3.98
Rot. Bonds11

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

2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 59525950) has the molecular formula C28H33F2N5O5S2 and a molecular weight of 621.73 g/mol. Its IUPAC name is 2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
PubChem CID59525950
Molecular FormulaC28H33F2N5O5S2
Molecular Weight621.73 g/mol
Exact Mass621.19
IUPAC Name2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CN(CC(=O)NC4CCCC4)S(C)(=O)=O)n3)s2)c(F)c1
InChIInChI=1S/C28H33F2N5O5S2/c1-28(2,38)16-11-20(29)25(21(30)12-16)22-13-19(26(31)37)27(41-22)34-23-10-6-9-18(32-23)14-35(42(3,39)40)15-24(36)33-17-7-4-5-8-17/h6,9-13,17,38H,4-5,7-8,14-15H2,1-3H3,(H2,31,37)(H,32,34)(H,33,36)
InChIKeyHSJOIUICDBWWQF-UHFFFAOYSA-N
XLogP3.98
TPSA154.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.73
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide with MolForge

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Related Compounds

6-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 59525616
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[(1R)-2-hydroxy-1-morpholin-4-ylethyl]-2-pyridinyl]amino]thiophene-3-carboxamide
CID 68670939
2-[[3-carbamoyl-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]benzoic acid
CID 67083788
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-N-methyl-2-[(6-oxo-1H-pyridazin-3-yl)amino]thiophene-3-carboxamide
CID 70911892
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-imidazol-1-ylpyridazin-3-yl)amino]thiophene-3-carboxamide
CID 59526402
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[4-(triazol-2-ylmethyl)anilino]thiophene-3-carboxamide
CID 44608312
6-[[3-carbamoyl-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophen-2-yl]amino]-N-[(3-methyloxetan-3-yl)methyl]pyridine-2-carboxamide
CID 59526191
5-[2,6-difluoro-4-(1-hydroxypropyl)phenyl]-2-[[6-(2-hydroxyethoxy)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 91281332
5-(2,5-dichlorophenyl)-2-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]thiophene-3-carboxamide
CID 25127786
N-cyclopentyl-2-[furan-2-ylmethyl(methylsulfonyl)amino]acetamide
CID 113150243
N-cyclohexyl-2-[(4-methoxyphenyl)methyl-methylsulfonylamino]acetamide
CID 113151240
2-[[6-(ethoxymethyl)-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropyl)phenyl]thiophene-3-carboxamide
CID 68736644

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 59525950) is 2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3cccc(CN(CC(=O)NC4CCCC4)S(C)(=O)=O)n3)s2)c(F)c1.
What is the InChIKey of 2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is HSJOIUICDBWWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O5S2/c1-28(2,38)16-11-20(29)25(21(30)12-16)22-13-19(26(31)37)27(41-22)34-23-10-6-9-18(32-23)14-35(42(3,39)40)15-24(36)33-17-7-4-5-8-17/h6,9-13,17,38H,4-5,7-8,14-15H2,1-3H3,(H2,31,37)(H,32,34)(H,33,36).
What are the key properties of 2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 621.73 g/mol, XLogP of 3.98, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[2-(cyclopentylamino)-2-oxoethyl]-methylsulfonylamino]methyl]-2-pyridinyl]amino]-5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 59525950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).