[(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

C24H24FN3OS — CID 92571299

IUPAC[(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
SMILESO=C(c1ccncc1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccs3)CC[C@H]21
InChIInChI=1S/C24H24FN3OS/c25-19-5-3-17(4-6-19)21-16-28(24(29)18-7-10-26-11-8-18)23-9-12-27(15-22(21)23)14-20-2-1-13-30-20/h1-8,10-11,13,21-23H,9,12,14-16H2/t21-,22-,23-/m1/s1
InChIKeyVFCNBDDHJIKDHC-DNVJHFABSA-N
MW421.54 g/mol
LogP4.41
Rot. Bonds4

About [(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

[(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 (PubChem CID 92571299) 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-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(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
PubChem CID92571299
Molecular FormulaC24H24FN3OS
Molecular Weight421.54 g/mol
Exact Mass421.16
IUPAC Name[(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
SMILESO=C(c1ccncc1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccs3)CC[C@H]21
InChIInChI=1S/C24H24FN3OS/c25-19-5-3-17(4-6-19)21-16-28(24(29)18-7-10-26-11-8-18)23-9-12-27(15-22(21)23)14-20-2-1-13-30-20/h1-8,10-11,13,21-23H,9,12,14-16H2/t21-,22-,23-/m1/s1
InChIKeyVFCNBDDHJIKDHC-DNVJHFABSA-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-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccncc1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccs3)CC[C@H]21.
What is the InChIKey of [(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?
The InChIKey is VFCNBDDHJIKDHC-DNVJHFABSA-N. The full InChI is InChI=1S/C24H24FN3OS/c25-19-5-3-17(4-6-19)21-16-28(24(29)18-7-10-26-11-8-18)23-9-12-27(15-22(21)23)14-20-2-1-13-30-20/h1-8,10-11,13,21-23H,9,12,14-16H2/t21-,22-,23-/m1/s1.
What are the key properties of [(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?
[(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 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-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 92571299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).