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

C24H24FN5O2 — CID 92567301

IUPAC[(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
SMILESCn1ccnc1C(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccncc1
InChIInChI=1S/C24H24FN5O2/c1-28-13-11-27-22(28)24(32)29-12-8-21-20(14-29)19(16-2-4-18(25)5-3-16)15-30(21)23(31)17-6-9-26-10-7-17/h2-7,9-11,13,19-21H,8,12,14-15H2,1H3/t19-,20-,21-/m0/s1
InChIKeyDOZVUUPSSKBOHQ-ACRUOGEOSA-N
MW433.49 g/mol
LogP2.72
Rot. Bonds3

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

[(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone (PubChem CID 92567301) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is [(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
PubChem CID92567301
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name[(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
SMILESCn1ccnc1C(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccncc1
InChIInChI=1S/C24H24FN5O2/c1-28-13-11-27-22(28)24(32)29-12-8-21-20(14-29)19(16-2-4-18(25)5-3-16)15-30(21)23(31)17-6-9-26-10-7-17/h2-7,9-11,13,19-21H,8,12,14-15H2,1H3/t19-,20-,21-/m0/s1
InChIKeyDOZVUUPSSKBOHQ-ACRUOGEOSA-N
XLogP2.72
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone (CID 92567301) is [(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone is Cn1ccnc1C(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccc(F)cc1)CN2C(=O)c1ccncc1.
What is the InChIKey of [(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is DOZVUUPSSKBOHQ-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-28-13-11-27-22(28)24(32)29-12-8-21-20(14-29)19(16-2-4-18(25)5-3-16)15-30(21)23(31)17-6-9-26-10-7-17/h2-7,9-11,13,19-21H,8,12,14-15H2,1H3/t19-,20-,21-/m0/s1.
What are the key properties of [(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone?
[(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 433.49 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,7aS)-3-(4-fluorophenyl)-5-(1-methylimidazole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 92567301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).