N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide

C28H25FN4O3 — CID 167615491

IUPACN-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide
SMILESCCOc1cc(C(=O)N(C)Cc2ccc(C#N)c3c2CN=C3)cnc1-c1ccc(F)c(C(=O)CC)c1
InChIInChI=1S/C28H25FN4O3/c1-4-25(34)21-10-17(8-9-24(21)29)27-26(36-5-2)11-20(13-32-27)28(35)33(3)16-19-7-6-18(12-30)22-14-31-15-23(19)22/h6-11,13-14H,4-5,15-16H2,1-3H3
InChIKeyLRFYYIRLMRLLTF-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.96
Rot. Bonds8

About N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide

N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide (PubChem CID 167615491) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide
PubChem CID167615491
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC NameN-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide
SMILESCCOc1cc(C(=O)N(C)Cc2ccc(C#N)c3c2CN=C3)cnc1-c1ccc(F)c(C(=O)CC)c1
InChIInChI=1S/C28H25FN4O3/c1-4-25(34)21-10-17(8-9-24(21)29)27-26(36-5-2)11-20(13-32-27)28(35)33(3)16-19-7-6-18(12-30)22-14-31-15-23(19)22/h6-11,13-14H,4-5,15-16H2,1-3H3
InChIKeyLRFYYIRLMRLLTF-UHFFFAOYSA-N
XLogP4.96
TPSA95.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide (CID 167615491) is N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide is CCOc1cc(C(=O)N(C)Cc2ccc(C#N)c3c2CN=C3)cnc1-c1ccc(F)c(C(=O)CC)c1.
What is the InChIKey of N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide?
The InChIKey is LRFYYIRLMRLLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-4-25(34)21-10-17(8-9-24(21)29)27-26(36-5-2)11-20(13-32-27)28(35)33(3)16-19-7-6-18(12-30)22-14-31-15-23(19)22/h6-11,13-14H,4-5,15-16H2,1-3H3.
What are the key properties of N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide?
N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-cyano-3H-isoindol-4-yl)methyl]-5-ethoxy-6-(4-fluoro-3-propanoylphenyl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 167615491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).