(3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C21H30FN3O2 — CID 97227004

IUPAC(3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCC[C@@H]1CN2CCC[C@@H]2CN1C(=O)Nc1ccc(OC2CCCC2)c(F)c1
InChIInChI=1S/C21H30FN3O2/c1-2-16-13-24-11-5-6-17(24)14-25(16)21(26)23-15-9-10-20(19(22)12-15)27-18-7-3-4-8-18/h9-10,12,16-18H,2-8,11,13-14H2,1H3,(H,23,26)/t16-,17-/m1/s1
InChIKeyWQYVKMTWYWANPX-IAGOWNOFSA-N
MW375.49 g/mol
LogP4.24
Rot. Bonds4

About (3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

(3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 97227004) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is (3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID97227004
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name(3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCC[C@@H]1CN2CCC[C@@H]2CN1C(=O)Nc1ccc(OC2CCCC2)c(F)c1
InChIInChI=1S/C21H30FN3O2/c1-2-16-13-24-11-5-6-17(24)14-25(16)21(26)23-15-9-10-20(19(22)12-15)27-18-7-3-4-8-18/h9-10,12,16-18H,2-8,11,13-14H2,1H3,(H,23,26)/t16-,17-/m1/s1
InChIKeyWQYVKMTWYWANPX-IAGOWNOFSA-N
XLogP4.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 136516505
(3aS,6aR)-2-[(4-cyclopentyloxy-3-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122085742
3-(4-cyclopentyloxy-3-fluorophenyl)-1-(2-hydroxyethyl)-1-propylurea
CID 111475508
7-amino-N-(4-cyclobutyloxy-3-fluorophenyl)heptanamide;hydrochloride
CID 119811101
7-amino-N-(4-cyclopentyloxy-3-fluorophenyl)heptanamide
CID 119806500
1-(4-cyclopentyloxy-3-fluorophenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111475511
(2S)-2-amino-N-(4-cyclopentyloxy-3-fluorophenyl)propanamide
CID 119336628
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 146121673
3-ethoxy-N-[3-fluoro-4-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide
CID 47749624
3-amino-N-(4-cyclopentyloxy-3-fluorophenyl)-2-methylbutanamide
CID 120501730
2-amino-N-(4-cyclobutyloxy-3-fluorophenyl)-2-methylpentanamide
CID 119811156
dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
CID 168568895

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 97227004) is (3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CC[C@@H]1CN2CCC[C@@H]2CN1C(=O)Nc1ccc(OC2CCCC2)c(F)c1.
What is the InChIKey of (3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is WQYVKMTWYWANPX-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-2-16-13-24-11-5-6-17(24)14-25(16)21(26)23-15-9-10-20(19(22)12-15)27-18-7-3-4-8-18/h9-10,12,16-18H,2-8,11,13-14H2,1H3,(H,23,26)/t16-,17-/m1/s1.
What are the key properties of (3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
(3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 375.49 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-N-(4-cyclopentyloxy-3-fluorophenyl)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 97227004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).