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

C26H27FN4O2 — CID 110150824

IUPAC1-[(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
SMILESCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(Oc4ncccn4)c3)CC[C@H]21
InChIInChI=1S/C26H27FN4O2/c1-18(32)31-17-23(20-6-8-21(27)9-7-20)24-16-30(13-10-25(24)31)15-19-4-2-5-22(14-19)33-26-28-11-3-12-29-26/h2-9,11-12,14,23-25H,10,13,15-17H2,1H3/t23-,24-,25-/m1/s1
InChIKeyYZWRYRHFFOBPFA-UBFVSLLYSA-N
MW446.53 g/mol
LogP4.24
Rot. Bonds5

About 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

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 (PubChem CID 110150824) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110150824
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name1-[(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
SMILESCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(Oc4ncccn4)c3)CC[C@H]21
InChIInChI=1S/C26H27FN4O2/c1-18(32)31-17-23(20-6-8-21(27)9-7-20)24-16-30(13-10-25(24)31)15-19-4-2-5-22(14-19)33-26-28-11-3-12-29-26/h2-9,11-12,14,23-25H,10,13,15-17H2,1H3/t23-,24-,25-/m1/s1
InChIKeyYZWRYRHFFOBPFA-UBFVSLLYSA-N
XLogP4.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[(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
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
[(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
[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92600284
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
[(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
[(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
1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550019
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560872
[(3R,3aR,7aS)-5-[(3-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92599900
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
1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 92550018

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(Oc4ncccn4)c3)CC[C@H]21.
What is the InChIKey of 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?
The InChIKey is YZWRYRHFFOBPFA-UBFVSLLYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-18(32)31-17-23(20-6-8-21(27)9-7-20)24-16-30(13-10-25(24)31)15-19-4-2-5-22(14-19)33-26-28-11-3-12-29-26/h2-9,11-12,14,23-25H,10,13,15-17H2,1H3/t23-,24-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.53 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110150824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).