(5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone

C26H29F2N5O — CID 70919337

IUPAC(5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone
SMILESO=C(C1CN(c2cccnn2)C[C@H]1c1ccc(F)cc1F)N1CCNC(C2=CCCC=C2)CC1
InChIInChI=1S/C26H29F2N5O/c27-19-8-9-20(23(28)15-19)21-16-33(25-7-4-11-30-31-25)17-22(21)26(34)32-13-10-24(29-12-14-32)18-5-2-1-3-6-18/h2,4-9,11,15,21-22,24,29H,1,3,10,12-14,16-17H2/t21-,22?,24?/m0/s1
InChIKeyMGYRCUQADZMYGG-YNEXMFEJSA-N
MW465.55 g/mol
LogP3.44
Rot. Bonds4

About (5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone

(5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone (PubChem CID 70919337) has the molecular formula C26H29F2N5O and a molecular weight of 465.55 g/mol. Its IUPAC name is (5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone
PubChem CID70919337
Molecular FormulaC26H29F2N5O
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone
SMILESO=C(C1CN(c2cccnn2)C[C@H]1c1ccc(F)cc1F)N1CCNC(C2=CCCC=C2)CC1
InChIInChI=1S/C26H29F2N5O/c27-19-8-9-20(23(28)15-19)21-16-33(25-7-4-11-30-31-25)17-22(21)26(34)32-13-10-24(29-12-14-32)18-5-2-1-3-6-18/h2,4-9,11,15,21-22,24,29H,1,3,10,12-14,16-17H2/t21-,22?,24?/m0/s1
InChIKeyMGYRCUQADZMYGG-YNEXMFEJSA-N
XLogP3.44
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone 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 (5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone?
The IUPAC name of (5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone (CID 70919337) is (5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone?
The canonical SMILES for (5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone is O=C(C1CN(c2cccnn2)C[C@H]1c1ccc(F)cc1F)N1CCNC(C2=CCCC=C2)CC1.
What is the InChIKey of (5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone?
The InChIKey is MGYRCUQADZMYGG-YNEXMFEJSA-N. The full InChI is InChI=1S/C26H29F2N5O/c27-19-8-9-20(23(28)15-19)21-16-33(25-7-4-11-30-31-25)17-22(21)26(34)32-13-10-24(29-12-14-32)18-5-2-1-3-6-18/h2,4-9,11,15,21-22,24,29H,1,3,10,12-14,16-17H2/t21-,22?,24?/m0/s1.
What are the key properties of (5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone?
(5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone has a molecular weight of 465.55 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 70919337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).