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

C24H24FN3OS — CID 71532111

IUPAC[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccccn3)CC[C@H]21
InChIInChI=1S/C24H24FN3OS/c25-18-8-6-17(7-9-18)20-16-28(24(29)23-5-3-13-30-23)22-10-12-27(15-21(20)22)14-19-4-1-2-11-26-19/h1-9,11,13,20-22H,10,12,14-16H2/t20-,21-,22-/m1/s1
InChIKeyXYSUWFQIVYPFDR-YPAWHYETSA-N
MW421.54 g/mol
LogP4.41
Rot. Bonds4

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

[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone (PubChem CID 71532111) has the molecular formula C24H24FN3OS and a molecular weight of 421.54 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone
PubChem CID71532111
Molecular FormulaC24H24FN3OS
Molecular Weight421.54 g/mol
Exact Mass421.16
IUPAC Name[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccccn3)CC[C@H]21
InChIInChI=1S/C24H24FN3OS/c25-18-8-6-17(7-9-18)20-16-28(24(29)23-5-3-13-30-23)22-10-12-27(15-21(20)22)14-19-4-1-2-11-26-19/h1-9,11,13,20-22H,10,12,14-16H2/t20-,21-,22-/m1/s1
InChIKeyXYSUWFQIVYPFDR-YPAWHYETSA-N
XLogP4.41
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

[(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(thiophene-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 92577099
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 92571299
[(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)-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-(4-fluorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 42858063
[(3aS,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97376926
[(3aR,6aR)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97376927
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 51087555
[(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
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone (CID 71532111) is [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccccn3)CC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is XYSUWFQIVYPFDR-YPAWHYETSA-N. The full InChI is InChI=1S/C24H24FN3OS/c25-18-8-6-17(7-9-18)20-16-28(24(29)23-5-3-13-30-23)22-10-12-27(15-21(20)22)14-19-4-1-2-11-26-19/h1-9,11,13,20-22H,10,12,14-16H2/t20-,21-,22-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone?
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 421.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 71532111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).