N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide

C29H28FN3O3S — CID 170385153

IUPACN-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide
SMILESCOc1cc(F)cc(-c2ccc(Cn3ccc4scc(C(=O)NC5CC6(C5)CC(C(C)=O)C6)c43)nc2)c1
InChIInChI=1S/C29H28FN3O3S/c1-17(34)20-10-29(11-20)12-23(13-29)32-28(35)25-16-37-26-5-6-33(27(25)26)15-22-4-3-18(14-31-22)19-7-21(30)9-24(8-19)36-2/h3-9,14,16,20,23H,10-13,15H2,1-2H3,(H,32,35)
InChIKeyAKUFEOCLVXLNSA-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.84
Rot. Bonds7

About N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide

N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide (PubChem CID 170385153) has the molecular formula C29H28FN3O3S and a molecular weight of 517.63 g/mol. Its IUPAC name is N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide
PubChem CID170385153
Molecular FormulaC29H28FN3O3S
Molecular Weight517.63 g/mol
Exact Mass517.18
IUPAC NameN-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide
SMILESCOc1cc(F)cc(-c2ccc(Cn3ccc4scc(C(=O)NC5CC6(C5)CC(C(C)=O)C6)c43)nc2)c1
InChIInChI=1S/C29H28FN3O3S/c1-17(34)20-10-29(11-20)12-23(13-29)32-28(35)25-16-37-26-5-6-33(27(25)26)15-22-4-3-18(14-31-22)19-7-21(30)9-24(8-19)36-2/h3-9,14,16,20,23H,10-13,15H2,1-2H3,(H,32,35)
InChIKeyAKUFEOCLVXLNSA-UHFFFAOYSA-N
XLogP5.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-acetylspiro[3.3]heptan-2-yl)-4-[(4-pyridin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carboxamide
CID 170385142
2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282186
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536
N-(6-acetylspiro[3.3]heptan-2-yl)-3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]thiophene-2-carboxamide
CID 170385055
methyl 2-[[4-[(4-phenylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylate
CID 162734965
2-[[4-[(2-pyrazol-1-ylpyrimidin-5-yl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 176755375
2-[[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578527
4-[[4-[(4-pyrimidin-2-ylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 170130288
2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
2-[2-[[5-chloro-1-[[5-(3-fluoro-4-methoxyphenyl)-2-pyridinyl]methyl]indazole-7-carbonyl]amino]spiro[3.3]heptan-6-yl]acetic acid
CID 175827935
2-[[4-fluoro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578490
methyl 4-[[[5-fluoro-1-(isoquinolin-3-ylmethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 58306605

Frequently Asked Questions

What is the IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide?
The IUPAC name of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide (CID 170385153) is N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide.
What is the SMILES notation for N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide?
The canonical SMILES for N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide is COc1cc(F)cc(-c2ccc(Cn3ccc4scc(C(=O)NC5CC6(C5)CC(C(C)=O)C6)c43)nc2)c1.
What is the InChIKey of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide?
The InChIKey is AKUFEOCLVXLNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3S/c1-17(34)20-10-29(11-20)12-23(13-29)32-28(35)25-16-37-26-5-6-33(27(25)26)15-22-4-3-18(14-31-22)19-7-21(30)9-24(8-19)36-2/h3-9,14,16,20,23H,10-13,15H2,1-2H3,(H,32,35).
What are the key properties of N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide?
N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetylspiro[3.3]heptan-2-yl)-4-[[5-(3-fluoro-5-methoxyphenyl)-2-pyridinyl]methyl]thieno[3,2-b]pyrrole-3-carboxamide is sourced from PubChem (CID 170385153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).