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

C24H23F2N5O3 — CID 118555771

IUPAC(E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)N1C[C@H]2CCN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C24H23F2N5O3/c25-24(26)34-19-5-1-15(2-6-19)3-8-22(32)31-12-17-9-10-30(13-18(17)14-31)23(33)16-4-7-20-21(11-16)28-29-27-20/h1-8,11,17-18,24H,9-10,12-14H2,(H,27,28,29)/b8-3+/t17-,18-/m1/s1
InChIKeyDQWFEVXIWPSMCM-LGNKUTNCSA-N
MW467.48 g/mol
LogP3.19
Rot. Bonds5

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

(E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 118555771) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is (E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID118555771
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name(E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)N1C[C@H]2CCN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1
InChIInChI=1S/C24H23F2N5O3/c25-24(26)34-19-5-1-15(2-6-19)3-8-22(32)31-12-17-9-10-30(13-18(17)14-31)23(33)16-4-7-20-21(11-16)28-29-27-20/h1-8,11,17-18,24H,9-10,12-14H2,(H,27,28,29)/b8-3+/t17-,18-/m1/s1
InChIKeyDQWFEVXIWPSMCM-LGNKUTNCSA-N
XLogP3.19
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one (CID 118555771) is (E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)F)cc1)N1C[C@H]2CCN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]2C1.
What is the InChIKey of (E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is DQWFEVXIWPSMCM-LGNKUTNCSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c25-24(26)34-19-5-1-15(2-6-19)3-8-22(32)31-12-17-9-10-30(13-18(17)14-31)23(33)16-4-7-20-21(11-16)28-29-27-20/h1-8,11,17-18,24H,9-10,12-14H2,(H,27,28,29)/b8-3+/t17-,18-/m1/s1.
What are the key properties of (E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 467.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aS,7aS)-5-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118555771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).