N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide

C21H24F2N2O2S — CID 130402521

IUPACN-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(SC2CC3CC[C@@H](C2)C3(C)O)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N2O2S/c1-21(27)12-3-4-13(21)8-15(7-12)28-16-10-19(25(2)11-16)20(26)24-14-5-6-17(22)18(23)9-14/h5-6,9-13,15,27H,3-4,7-8H2,1-2H3,(H,24,26)/t12-,13?,15?,21?/m0/s1
InChIKeyJOEPAIDTJYLGHN-ZSFPUECNSA-N
MW406.50 g/mol
LogP4.59
Rot. Bonds4

About N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide (PubChem CID 130402521) has the molecular formula C21H24F2N2O2S and a molecular weight of 406.50 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide
PubChem CID130402521
Molecular FormulaC21H24F2N2O2S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC NameN-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(SC2CC3CC[C@@H](C2)C3(C)O)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N2O2S/c1-21(27)12-3-4-13(21)8-15(7-12)28-16-10-19(25(2)11-16)20(26)24-14-5-6-17(22)18(23)9-14/h5-6,9-13,15,27H,3-4,7-8H2,1-2H3,(H,24,26)/t12-,13?,15?,21?/m0/s1
InChIKeyJOEPAIDTJYLGHN-ZSFPUECNSA-N
XLogP4.59
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-difluorophenyl)-4-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]-1-methylpyrrole-2-carboxamide
CID 130402084
N-(3,4-difluorophenyl)-4-[(3-hydroxycyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294822
4-(2-anilino-2-oxoacetyl)-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 130408553
N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
CID 153419420
3-N,5-N-bis(3,4-difluorophenyl)-1-methylpyrazole-3,5-dicarboxamide
CID 29097127
N-(4-fluoro-3-methylphenyl)-4-[(3-hydroxycyclobutyl)methylsulfonyl]-1-methylpyrrole-2-carboxamide
CID 149029187
2-benzyl-4-chloro-N-(3,4-difluorophenyl)-5-[(8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl)sulfonyl]benzamide
CID 148730406
4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65432162
N,N'-bis(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970184
2-cyclopropyl-N-(3,4-difluorophenyl)propanamide
CID 110428971
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
3-(4-acetylcyclohexyl)sulfanyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 121370673

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide (CID 130402521) is N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide is Cn1cc(SC2CC3CC[C@@H](C2)C3(C)O)cc1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is JOEPAIDTJYLGHN-ZSFPUECNSA-N. The full InChI is InChI=1S/C21H24F2N2O2S/c1-21(27)12-3-4-13(21)8-15(7-12)28-16-10-19(25(2)11-16)20(26)24-14-5-6-17(22)18(23)9-14/h5-6,9-13,15,27H,3-4,7-8H2,1-2H3,(H,24,26)/t12-,13?,15?,21?/m0/s1.
What are the key properties of N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 406.50 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 130402521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).