1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone

C29H31F2N5O2 — CID 58295227

IUPAC1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1
InChIInChI=1S/C29H31F2N5O2/c1-20(37)36-16-15-34(14-6-9-27(36)21-7-3-2-4-8-21)29(38)25-19-35(28-10-5-13-32-33-28)18-24(25)23-12-11-22(30)17-26(23)31/h2-5,7-8,10-13,17,24-25,27H,6,9,14-16,18-19H2,1H3/t24-,25+,27?/m0/s1
InChIKeyCKARGFZGGLGSOK-QDSWCARHSA-N
MW519.60 g/mol
LogP4.19
Rot. Bonds4

About 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone

1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone (PubChem CID 58295227) has the molecular formula C29H31F2N5O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone
PubChem CID58295227
Molecular FormulaC29H31F2N5O2
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1
InChIInChI=1S/C29H31F2N5O2/c1-20(37)36-16-15-34(14-6-9-27(36)21-7-3-2-4-8-21)29(38)25-19-35(28-10-5-13-32-33-28)18-24(25)23-12-11-22(30)17-26(23)31/h2-5,7-8,10-13,17,24-25,27H,6,9,14-16,18-19H2,1H3/t24-,25+,27?/m0/s1
InChIKeyCKARGFZGGLGSOK-QDSWCARHSA-N
XLogP4.19
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.19
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]-8-phenyl-1,4-diazocan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone (CID 58295227) is 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone is CC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1.
What is the InChIKey of 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone?
The InChIKey is CKARGFZGGLGSOK-QDSWCARHSA-N. The full InChI is InChI=1S/C29H31F2N5O2/c1-20(37)36-16-15-34(14-6-9-27(36)21-7-3-2-4-8-21)29(38)25-19-35(28-10-5-13-32-33-28)18-24(25)23-12-11-22(30)17-26(23)31/h2-5,7-8,10-13,17,24-25,27H,6,9,14-16,18-19H2,1H3/t24-,25+,27?/m0/s1.
What are the key properties of 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone?
1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]ethanone has a molecular weight of 519.60 g/mol, XLogP of 4.19, 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]-8-phenyl-1,4-diazocan-1-yl]ethanone is sourced from PubChem (CID 58295227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).