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

C23H26FN3O — CID 155902594

IUPAC[(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(CC3CC3)CC[C@H]21
InChIInChI=1S/C23H26FN3O/c24-19-7-5-17(6-8-19)20-15-27(23(28)18-2-1-10-25-12-18)22-9-11-26(14-21(20)22)13-16-3-4-16/h1-2,5-8,10,12,16,20-22H,3-4,9,11,13-15H2/t20-,21-,22-/m1/s1
InChIKeyZESCLCUFIRMKOA-YPAWHYETSA-N
MW379.48 g/mol
LogP3.56
Rot. Bonds4

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

[(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone (PubChem CID 155902594) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is [(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone
PubChem CID155902594
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name[(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(CC3CC3)CC[C@H]21
InChIInChI=1S/C23H26FN3O/c24-19-7-5-17(6-8-19)20-15-27(23(28)18-2-1-10-25-12-18)22-9-11-26(14-21(20)22)13-16-3-4-16/h1-2,5-8,10,12,16,20-22H,3-4,9,11,13-15H2/t20-,21-,22-/m1/s1
InChIKeyZESCLCUFIRMKOA-YPAWHYETSA-N
XLogP3.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone (CID 155902594) is [(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(CC3CC3)CC[C@H]21.
What is the InChIKey of [(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is ZESCLCUFIRMKOA-YPAWHYETSA-N. The full InChI is InChI=1S/C23H26FN3O/c24-19-7-5-17(6-8-19)20-15-27(23(28)18-2-1-10-25-12-18)22-9-11-26(14-21(20)22)13-16-3-4-16/h1-2,5-8,10,12,16,20-22H,3-4,9,11,13-15H2/t20-,21-,22-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone?
[(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 379.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-5-(cyclopropylmethyl)-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 155902594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).