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

C25H23FN4O2 — CID 92577098

IUPAC[(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccccn1
InChIInChI=1S/C25H23FN4O2/c26-18-9-7-17(8-10-18)19-16-30(25(32)22-6-2-4-13-28-22)23-11-14-29(15-20(19)23)24(31)21-5-1-3-12-27-21/h1-10,12-13,19-20,23H,11,14-16H2/t19-,20-,23-/m0/s1
InChIKeyDTTRNSGBPBQZPF-JTAQYXEDSA-N
MW430.48 g/mol
LogP3.39
Rot. Bonds3

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

[(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone (PubChem CID 92577098) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is [(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
PubChem CID92577098
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name[(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccccn1
InChIInChI=1S/C25H23FN4O2/c26-18-9-7-17(8-10-18)19-16-30(25(32)22-6-2-4-13-28-22)23-11-14-29(15-20(19)23)24(31)21-5-1-3-12-27-21/h1-10,12-13,19-20,23H,11,14-16H2/t19-,20-,23-/m0/s1
InChIKeyDTTRNSGBPBQZPF-JTAQYXEDSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone (CID 92577098) is [(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccccn1.
What is the InChIKey of [(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone?
The InChIKey is DTTRNSGBPBQZPF-JTAQYXEDSA-N. The full InChI is InChI=1S/C25H23FN4O2/c26-18-9-7-17(8-10-18)19-16-30(25(32)22-6-2-4-13-28-22)23-11-14-29(15-20(19)23)24(31)21-5-1-3-12-27-21/h1-10,12-13,19-20,23H,11,14-16H2/t19-,20-,23-/m0/s1.
What are the key properties of [(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone?
[(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone has a molecular weight of 430.48 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 92577098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).