(3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C14H20FN3O2S — CID 95780310

IUPAC(3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C14H20FN3O2S/c1-2-12-9-17-5-3-4-13(17)10-18(12)21(19,20)14-6-11(15)7-16-8-14/h6-8,12-13H,2-5,9-10H2,1H3/t12-,13-/m1/s1
InChIKeyWNSHHZIFWCTUCE-CHWSQXEVSA-N
MW313.40 g/mol
LogP1.47
Rot. Bonds3

About (3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 95780310) has the molecular formula C14H20FN3O2S and a molecular weight of 313.40 g/mol. Its IUPAC name is (3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID95780310
Molecular FormulaC14H20FN3O2S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Name(3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C14H20FN3O2S/c1-2-12-9-17-5-3-4-13(17)10-18(12)21(19,20)14-6-11(15)7-16-8-14/h6-8,12-13H,2-5,9-10H2,1H3/t12-,13-/m1/s1
InChIKeyWNSHHZIFWCTUCE-CHWSQXEVSA-N
XLogP1.47
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991049
3-[[(3R,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzonitrile
CID 129425478
1-[1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidin-2-yl]ethanamine
CID 63255090
methyl (3S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]piperidine-3-carboxylate
CID 79032886
1-[(3R)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 95381894
(2S)-1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-methylpiperazine
CID 82755664
2-[(2,5-difluorophenyl)methyl]-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939035
3-ethyl-2-(2,4,5-trifluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79938956
methyl 1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidine-3-carboxylate
CID 78918761
2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine
CID 81212099
N-ethyl-5-(2-ethylpiperidin-1-yl)sulfonylpyridin-3-amine
CID 82223007
1-[(5-fluoro-3-pyridinyl)sulfonyl]azetidin-3-amine
CID 63764885

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 95780310) is (3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cncc(F)c1.
What is the InChIKey of (3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is WNSHHZIFWCTUCE-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H20FN3O2S/c1-2-12-9-17-5-3-4-13(17)10-18(12)21(19,20)14-6-11(15)7-16-8-14/h6-8,12-13H,2-5,9-10H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 313.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3-ethyl-2-[(5-fluoro-3-pyridinyl)sulfonyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 95780310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).