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

C31H35F2N5O2 — CID 58295278

IUPAC1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1
InChIInChI=1S/C31H35F2N5O2/c1-2-8-30(39)38-18-17-36(16-7-11-28(38)22-9-4-3-5-10-22)31(40)26-21-37(29-12-6-15-34-35-29)20-25(26)24-14-13-23(32)19-27(24)33/h3-6,9-10,12-15,19,25-26,28H,2,7-8,11,16-18,20-21H2,1H3/t25-,26+,28?/m0/s1
InChIKeyOQOTVRWLEXOTCP-VEPNZUSMSA-N
MW547.65 g/mol
LogP4.97
Rot. Bonds6

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

1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]butan-1-one (PubChem CID 58295278) has the molecular formula C31H35F2N5O2 and a molecular weight of 547.65 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]butan-1-one.

Molecular Properties

Compound Name1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]butan-1-one
PubChem CID58295278
Molecular FormulaC31H35F2N5O2
Molecular Weight547.65 g/mol
Exact Mass547.28
IUPAC Name1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C(=O)[C@@H]2CN(c3cccnn3)C[C@H]2c2ccc(F)cc2F)CCCC1c1ccccc1
InChIInChI=1S/C31H35F2N5O2/c1-2-8-30(39)38-18-17-36(16-7-11-28(38)22-9-4-3-5-10-22)31(40)26-21-37(29-12-6-15-34-35-29)20-25(26)24-14-13-23(32)19-27(24)33/h3-6,9-10,12-15,19,25-26,28H,2,7-8,11,16-18,20-21H2,1H3/t25-,26+,28?/m0/s1
InChIKeyOQOTVRWLEXOTCP-VEPNZUSMSA-N
XLogP4.97
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.97
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]butan-1-one?
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]butan-1-one (CID 58295278) is 1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]butan-1-one.
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]butan-1-one?
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]butan-1-one is CCCC(=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]butan-1-one?
The InChIKey is OQOTVRWLEXOTCP-VEPNZUSMSA-N. The full InChI is InChI=1S/C31H35F2N5O2/c1-2-8-30(39)38-18-17-36(16-7-11-28(38)22-9-4-3-5-10-22)31(40)26-21-37(29-12-6-15-34-35-29)20-25(26)24-14-13-23(32)19-27(24)33/h3-6,9-10,12-15,19,25-26,28H,2,7-8,11,16-18,20-21H2,1H3/t25-,26+,28?/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]butan-1-one?
1-[4-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-8-phenyl-1,4-diazocan-1-yl]butan-1-one has a molecular weight of 547.65 g/mol, XLogP of 4.97, 6 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]butan-1-one is sourced from PubChem (CID 58295278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).