2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide

C22H32FN3O2 — CID 92585491

IUPAC2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide
SMILESCCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(CC(=O)N(CC)CC)CC[C@H]21
InChIInChI=1S/C22H32FN3O2/c1-4-21(27)26-14-18(16-7-9-17(23)10-8-16)19-13-24(12-11-20(19)26)15-22(28)25(5-2)6-3/h7-10,18-20H,4-6,11-15H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyJXXBTDSMEFYECC-VAMGGRTRSA-N
MW389.52 g/mol
LogP2.72
Rot. Bonds6

About 2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide

2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide (PubChem CID 92585491) has the molecular formula C22H32FN3O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide
PubChem CID92585491
Molecular FormulaC22H32FN3O2
Molecular Weight389.52 g/mol
Exact Mass389.25
IUPAC Name2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide
SMILESCCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(CC(=O)N(CC)CC)CC[C@H]21
InChIInChI=1S/C22H32FN3O2/c1-4-21(27)26-14-18(16-7-9-17(23)10-8-16)19-13-24(12-11-20(19)26)15-22(28)25(5-2)6-3/h7-10,18-20H,4-6,11-15H2,1-3H3/t18-,19-,20-/m1/s1
InChIKeyJXXBTDSMEFYECC-VAMGGRTRSA-N
XLogP2.72
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,3aS,7aR)-5-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one
CID 92585496
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one
CID 92585510
2-[(3S,3aS,7aR)-1-(cyclopropanecarbonyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N-cyclopentylacetamide
CID 92570298
[(3R,3aR,7aS)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596509
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one
CID 92553167
[(3R,3aR,7aS)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone
CID 92570492
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
CID 53378287
[(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 71532162
1-[3-amino-4-(4-fluorophenyl)piperidin-1-yl]propan-1-one
CID 165441048
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-pyrimidin-2-yloxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110150824
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
CID 92560867
N,N-diethyl-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963518

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide (CID 92585491) is 2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide is CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(CC(=O)N(CC)CC)CC[C@H]21.
What is the InChIKey of 2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide?
The InChIKey is JXXBTDSMEFYECC-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H32FN3O2/c1-4-21(27)26-14-18(16-7-9-17(23)10-8-16)19-13-24(12-11-20(19)26)15-22(28)25(5-2)6-3/h7-10,18-20H,4-6,11-15H2,1-3H3/t18-,19-,20-/m1/s1.
What are the key properties of 2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide?
2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide has a molecular weight of 389.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide is sourced from PubChem (CID 92585491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).