(3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H23FN4O3 — CID 122015437

IUPAC(3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESC[C@@H](NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccc(-n2cccn2)c(F)c1
InChIInChI=1S/C20H23FN4O3/c1-13(14-5-6-17(16(21)10-14)25-9-3-8-22-25)23-19(28)24-11-15-4-2-7-20(15,12-24)18(26)27/h3,5-6,8-10,13,15H,2,4,7,11-12H2,1H3,(H,23,28)(H,26,27)/t13-,15+,20-/m1/s1
InChIKeyKTQTVWZIURPEJB-IAMHBRQHSA-N
MW386.43 g/mol
LogP2.97
Rot. Bonds4

About (3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122015437) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122015437
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name(3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESC[C@@H](NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccc(-n2cccn2)c(F)c1
InChIInChI=1S/C20H23FN4O3/c1-13(14-5-6-17(16(21)10-14)25-9-3-8-22-25)23-19(28)24-11-15-4-2-7-20(15,12-24)18(26)27/h3,5-6,8-10,13,15H,2,4,7,11-12H2,1H3,(H,23,28)(H,26,27)/t13-,15+,20-/m1/s1
InChIKeyKTQTVWZIURPEJB-IAMHBRQHSA-N
XLogP2.97
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(3-fluoro-4-pyrazol-1-ylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078041
(3aS,6aR)-2-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122004711
(3aS,6aR)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011419
(3aS,6aR)-2-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013276
(3aS,6aR)-2-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015731
(3aS,6aR)-2-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002838
(3aS,6aR)-2-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683548
(3aS,6aR)-2-[1-(3,4-difluorophenyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680153
(3aS,6aR)-2-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002857
(3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013498
(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000272
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122015437) is (3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is C[C@@H](NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccc(-n2cccn2)c(F)c1.
What is the InChIKey of (3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KTQTVWZIURPEJB-IAMHBRQHSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-13(14-5-6-17(16(21)10-14)25-9-3-8-22-25)23-19(28)24-11-15-4-2-7-20(15,12-24)18(26)27/h3,5-6,8-10,13,15H,2,4,7,11-12H2,1H3,(H,23,28)(H,26,27)/t13-,15+,20-/m1/s1.
What are the key properties of (3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[(1R)-1-(3-fluoro-4-pyrazol-1-ylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122015437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).