methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate

C28H29F2N5O3 — CID 58295252

IUPACmethyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCC1c1ccccc1
InChIInChI=1S/C28H29F2N5O3/c1-38-28(37)35-15-14-33(13-11-25(35)19-6-3-2-4-7-19)27(36)23-18-34(26-8-5-12-31-32-26)17-22(23)21-10-9-20(29)16-24(21)30/h2-10,12,16,22-23,25H,11,13-15,17-18H2,1H3/t22-,23+,25?/m0/s1
InChIKeyQMUNLOJHSMAQBY-YGHPRADISA-N
MW521.57 g/mol
LogP4.02
Rot. Bonds4

About methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate

methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate (PubChem CID 58295252) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate
PubChem CID58295252
Molecular FormulaC28H29F2N5O3
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC Namemethyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCC1c1ccccc1
InChIInChI=1S/C28H29F2N5O3/c1-38-28(37)35-15-14-33(13-11-25(35)19-6-3-2-4-7-19)27(36)23-18-34(26-8-5-12-31-32-26)17-22(23)21-10-9-20(29)16-24(21)30/h2-10,12,16,22-23,25H,11,13-15,17-18H2,1H3/t22-,23+,25?/m0/s1
InChIKeyQMUNLOJHSMAQBY-YGHPRADISA-N
XLogP4.02
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate 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 methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate (CID 58295252) is methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate is COC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCC1c1ccccc1.
What is the InChIKey of methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate?
The InChIKey is QMUNLOJHSMAQBY-YGHPRADISA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-38-28(37)35-15-14-33(13-11-25(35)19-6-3-2-4-7-19)27(36)23-18-34(26-8-5-12-31-32-26)17-22(23)21-10-9-20(29)16-24(21)30/h2-10,12,16,22-23,25H,11,13-15,17-18H2,1H3/t22-,23+,25?/m0/s1.
What are the key properties of methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate?
methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 58295252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).