(3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C19H20F2N4O3 — CID 122092028

IUPAC(3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCn1nc(-c2ccc(F)cc2F)cc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H20F2N4O3/c1-24-16(8-15(23-24)13-5-4-12(20)7-14(13)21)22-18(28)25-9-11-3-2-6-19(11,10-25)17(26)27/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,22,28)(H,26,27)/t11-,19+/m0/s1
InChIKeyDZOGLLAKQRUYPL-JEOXALJRSA-N
MW390.39 g/mol
LogP3.08
Rot. Bonds3

About (3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122092028) has the molecular formula C19H20F2N4O3 and a molecular weight of 390.39 g/mol. Its IUPAC name is (3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122092028
Molecular FormulaC19H20F2N4O3
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name(3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCn1nc(-c2ccc(F)cc2F)cc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H20F2N4O3/c1-24-16(8-15(23-24)13-5-4-12(20)7-14(13)21)22-18(28)25-9-11-3-2-6-19(11,10-25)17(26)27/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,22,28)(H,26,27)/t11-,19+/m0/s1
InChIKeyDZOGLLAKQRUYPL-JEOXALJRSA-N
XLogP3.08
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

N-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167763941
(3aS,6aR)-2-[[1-methyl-3-(oxan-3-yl)pyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122092130
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091245
(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076626
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086530
(3aS,6aR)-2-[[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122085155
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[[4-fluoro-3-(methylsulfamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093217
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002838

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122092028) is (3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cn1nc(-c2ccc(F)cc2F)cc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is DZOGLLAKQRUYPL-JEOXALJRSA-N. The full InChI is InChI=1S/C19H20F2N4O3/c1-24-16(8-15(23-24)13-5-4-12(20)7-14(13)21)22-18(28)25-9-11-3-2-6-19(11,10-25)17(26)27/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,22,28)(H,26,27)/t11-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 390.39 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122092028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).