1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone

C28H29F2N5O2 — CID 58295235

IUPAC1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCC1c1ccccc1
InChIInChI=1S/C28H29F2N5O2/c1-19(36)35-15-14-33(13-11-26(35)20-6-3-2-4-7-20)28(37)24-18-34(27-8-5-12-31-32-27)17-23(24)22-10-9-21(29)16-25(22)30/h2-10,12,16,23-24,26H,11,13-15,17-18H2,1H3/t23-,24+,26?/m0/s1
InChIKeyOGEITDIGOBKSMM-GPTJOGTASA-N
MW505.57 g/mol
LogP3.80
Rot. Bonds4

About 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone

1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone (PubChem CID 58295235) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone
PubChem CID58295235
Molecular FormulaC28H29F2N5O2
Molecular Weight505.57 g/mol
Exact Mass505.23
IUPAC Name1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCC1c1ccccc1
InChIInChI=1S/C28H29F2N5O2/c1-19(36)35-15-14-33(13-11-26(35)20-6-3-2-4-7-20)28(37)24-18-34(27-8-5-12-31-32-27)17-23(24)22-10-9-21(29)16-25(22)30/h2-10,12,16,23-24,26H,11,13-15,17-18H2,1H3/t23-,24+,26?/m0/s1
InChIKeyOGEITDIGOBKSMM-GPTJOGTASA-N
XLogP3.80
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone (CID 58295235) is 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCC1c1ccccc1.
What is the InChIKey of 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is OGEITDIGOBKSMM-GPTJOGTASA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-19(36)35-15-14-33(13-11-26(35)20-6-3-2-4-7-20)28(37)24-18-34(27-8-5-12-31-32-27)17-23(24)22-10-9-21(29)16-25(22)30/h2-10,12,16,23-24,26H,11,13-15,17-18H2,1H3/t23-,24+,26?/m0/s1.
What are the key properties of 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone?
1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 505.57 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 58295235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).