ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate

C22H29FN2O3 — CID 143691455

IUPACethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate
SMILESCC.COC(=O)c1cc(F)c(C)c(-c2ccc(C(=O)NCC(C)(C)C)cn2)c1
InChIInChI=1S/C20H23FN2O3.C2H6/c1-12-15(8-14(9-16(12)21)19(25)26-5)17-7-6-13(10-22-17)18(24)23-11-20(2,3)4;1-2/h6-10H,11H2,1-5H3,(H,23,24);1-2H3
InChIKeyUKAGALXZNDQEBS-UHFFFAOYSA-N
MW388.48 g/mol
LogP4.78
Rot. Bonds4

About ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate

ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate (PubChem CID 143691455) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate
PubChem CID143691455
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Nameethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate
SMILESCC.COC(=O)c1cc(F)c(C)c(-c2ccc(C(=O)NCC(C)(C)C)cn2)c1
InChIInChI=1S/C20H23FN2O3.C2H6/c1-12-15(8-14(9-16(12)21)19(25)26-5)17-7-6-13(10-22-17)18(24)23-11-20(2,3)4;1-2/h6-10H,11H2,1-5H3,(H,23,24);1-2H3
InChIKeyUKAGALXZNDQEBS-UHFFFAOYSA-N
XLogP4.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethylpropyl)-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 135283637
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide
CID 135294113
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-pentylpyridine-3-carboxamide
CID 135283535
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide;molecular hydrogen
CID 145282453
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-pentan-3-ylpyridine-3-carboxamide
CID 68680738
3-[5-[2-(2,2-dimethylpropyl)pyrrole-2-carbonyl]-2-pyridinyl]-5-fluoro-4-methylbenzoic acid
CID 91222630
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 6-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]pyridine-3-carboxylate
CID 155908909
methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate
CID 145404652
N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
CID 11431653
4-(5-carbamoyl-3-fluoro-2-methylphenyl)-3-N-cyclopropyl-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69229769
N-butyl-6-[3-fluoro-2-methyl-5-(propylcarbamoyl)phenyl]-N-methylpyridazine-3-carboxamide;6-[5-(cyclobutylcarbamoyl)-3-fluoro-2-methylphenyl]-N-(2,2-dimethylpropyl)pyridine-3-carboxamide;N-cyclohexyl-6-[3-fluoro-2-methyl-5-(propylcarbamoyl)phenyl]pyridazine-3-carboxamide;N-cyclopentyl-6-[3-fluoro-2-methyl-5-(propylcarbamoyl)phenyl]pyridazine-3-carboxamide;N-(2,2-dimethylpropyl)-6-[3-fluoro-2-methyl-5-(propylcarbamoyl)phenyl]pyridine-3-carboxamide;N-ethyl-6-[3-fluoro-2-methyl-5-(propylcarbamoyl)phenyl]-N-propan-2-ylpyridazine-3-carboxamide;6-[3-fluoro-2-methyl-5-(propylcarbamoyl)phenyl]-N-methyl-N-(2-methylpropyl)pyridazine-3-carboxamide
CID 158612487

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate?
The IUPAC name of ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate (CID 143691455) is ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate.
What is the SMILES notation for ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate?
The canonical SMILES for ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate is CC.COC(=O)c1cc(F)c(C)c(-c2ccc(C(=O)NCC(C)(C)C)cn2)c1.
What is the InChIKey of ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate?
The InChIKey is UKAGALXZNDQEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3.C2H6/c1-12-15(8-14(9-16(12)21)19(25)26-5)17-7-6-13(10-22-17)18(24)23-11-20(2,3)4;1-2/h6-10H,11H2,1-5H3,(H,23,24);1-2H3.
What are the key properties of ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate?
ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate has a molecular weight of 388.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 143691455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).