(E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C24H22F3N5O3 — CID 118270009

IUPAC(E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)CC[C@H]2C1
InChIInChI=1S/C24H22F3N5O3/c25-24(26,27)35-19-5-1-15(2-6-19)3-8-22(33)32-12-17-9-10-31(13-18(17)14-32)23(34)16-4-7-20-21(11-16)29-30-28-20/h1-8,11,17-18H,9-10,12-14H2,(H,28,29,30)/b8-3+/t17-,18-/m0/s1
InChIKeyLAHAZVKTDIUJQM-FEFNXVNYSA-N
MW485.47 g/mol
LogP3.49
Rot. Bonds4

About (E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 118270009) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is (E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID118270009
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name(E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)CC[C@H]2C1
InChIInChI=1S/C24H22F3N5O3/c25-24(26,27)35-19-5-1-15(2-6-19)3-8-22(33)32-12-17-9-10-31(13-18(17)14-32)23(34)16-4-7-20-21(11-16)29-30-28-20/h1-8,11,17-18H,9-10,12-14H2,(H,28,29,30)/b8-3+/t17-,18-/m0/s1
InChIKeyLAHAZVKTDIUJQM-FEFNXVNYSA-N
XLogP3.49
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one 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 (E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 118270009) is (E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)(F)F)cc1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)CC[C@H]2C1.
What is the InChIKey of (E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is LAHAZVKTDIUJQM-FEFNXVNYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c25-24(26,27)35-19-5-1-15(2-6-19)3-8-22(33)32-12-17-9-10-31(13-18(17)14-32)23(34)16-4-7-20-21(11-16)29-30-28-20/h1-8,11,17-18H,9-10,12-14H2,(H,28,29,30)/b8-3+/t17-,18-/m0/s1.
What are the key properties of (E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 485.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,7aR)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118270009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).