5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen

C20H29F2N3O3 — CID 170735779

IUPAC5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen
SMILESCNC(=O)c1[nH]c(C(=O)N[C@H]2CCC(F)(F)C2)cc1O[C@H](C)c1ccccc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H23F2N3O3.3H2/c1-12(13-6-4-3-5-7-13)28-16-10-15(25-17(16)19(27)23-2)18(26)24-14-8-9-20(21,22)11-14;;;/h3-7,10,12,14,25H,8-9,11H2,1-2H3,(H,23,27)(H,24,26);3*1H/t12-,14+;;;/m1.../s1
InChIKeyGOSITEGFBRCPLI-JKYCWFKZSA-N
MW397.47 g/mol
LogP4.17
Rot. Bonds6

About 5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen

5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen (PubChem CID 170735779) has the molecular formula C20H29F2N3O3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen
PubChem CID170735779
Molecular FormulaC20H29F2N3O3
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen
SMILESCNC(=O)c1[nH]c(C(=O)N[C@H]2CCC(F)(F)C2)cc1O[C@H](C)c1ccccc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H23F2N3O3.3H2/c1-12(13-6-4-3-5-7-13)28-16-10-15(25-17(16)19(27)23-2)18(26)24-14-8-9-20(21,22)11-14;;;/h3-7,10,12,14,25H,8-9,11H2,1-2H3,(H,23,27)(H,24,26);3*1H/t12-,14+;;;/m1.../s1
InChIKeyGOSITEGFBRCPLI-JKYCWFKZSA-N
XLogP4.17
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-N-(3,3-difluorocyclobutyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735617
5-N-(4-hydroxycyclohexyl)-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 174178510
2-N-methyl-5-N-(oxetan-3-yl)-3-(1-phenylethoxy)-1H-pyrrole-2,5-dicarboxamide
CID 170735550
5-N-[(1S,3S)-3-hydroxycyclopentyl]-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735592
5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735431
2-N-methyl-3-(1-phenylethoxy)-5-N-propan-2-yl-1H-pyrrole-2,5-dicarboxamide
CID 174177876
ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate
CID 170735608
3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735402
5-(methylcarbamoyl)-4-(1-pyridazin-4-ylethoxy)-1H-pyrrole-2-carboxylic acid
CID 170735674
3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide
CID 170735432
N-methyl-3-[(1R)-1-phenylethoxy]-5-(1-propan-2-ylpyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 170735733
5-N-ethyl-3-[(1R)-1-(3-methoxyphenyl)ethoxy]-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735483

Frequently Asked Questions

What is the IUPAC name of 5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen?
The IUPAC name of 5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen (CID 170735779) is 5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen.
What is the SMILES notation for 5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen?
The canonical SMILES for 5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen is CNC(=O)c1[nH]c(C(=O)N[C@H]2CCC(F)(F)C2)cc1O[C@H](C)c1ccccc1.[H][H].[H][H].[H][H].
What is the InChIKey of 5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen?
The InChIKey is GOSITEGFBRCPLI-JKYCWFKZSA-N. The full InChI is InChI=1S/C20H23F2N3O3.3H2/c1-12(13-6-4-3-5-7-13)28-16-10-15(25-17(16)19(27)23-2)18(26)24-14-8-9-20(21,22)11-14;;;/h3-7,10,12,14,25H,8-9,11H2,1-2H3,(H,23,27)(H,24,26);3*1H/t12-,14+;;;/m1.../s1.
What are the key properties of 5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen?
5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen has a molecular weight of 397.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(1S)-3,3-difluorocyclopentyl]-2-N-methyl-3-[(1R)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide;molecular hydrogen is sourced from PubChem (CID 170735779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).