methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate

C31H32ClFN6O4 — CID 58295111

IUPACmethyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C2CN(c3ccc(C#N)nn3)CC2c2ccc(OC)cc2F)CCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H32ClFN6O4/c1-42-23-10-11-24(27(33)16-23)25-18-38(29-12-9-22(17-34)35-36-29)19-26(25)30(40)37-13-3-4-28(20-5-7-21(32)8-6-20)39(15-14-37)31(41)43-2/h5-12,16,25-26,28H,3-4,13-15,18-19H2,1-2H3/t25?,26?,28-/m0/s1
InChIKeyUFMQCGAXDYQPQV-ZRZZZMTFSA-N
MW607.09 g/mol
LogP4.80
Rot. Bonds5

About methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate

methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate (PubChem CID 58295111) has the molecular formula C31H32ClFN6O4 and a molecular weight of 607.09 g/mol. Its IUPAC name is methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
PubChem CID58295111
Molecular FormulaC31H32ClFN6O4
Molecular Weight607.09 g/mol
Exact Mass606.22
IUPAC Namemethyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C2CN(c3ccc(C#N)nn3)CC2c2ccc(OC)cc2F)CCC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H32ClFN6O4/c1-42-23-10-11-24(27(33)16-23)25-18-38(29-12-9-22(17-34)35-36-29)19-26(25)30(40)37-13-3-4-28(20-5-7-21(32)8-6-20)39(15-14-37)31(41)43-2/h5-12,16,25-26,28H,3-4,13-15,18-19H2,1-2H3/t25?,26?,28-/m0/s1
InChIKeyUFMQCGAXDYQPQV-ZRZZZMTFSA-N
XLogP4.80
TPSA111.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.09
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate?
The IUPAC name of methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate (CID 58295111) is methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate.
What is the SMILES notation for methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate?
The canonical SMILES for methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate is COC(=O)N1CCN(C(=O)C2CN(c3ccc(C#N)nn3)CC2c2ccc(OC)cc2F)CCC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate?
The InChIKey is UFMQCGAXDYQPQV-ZRZZZMTFSA-N. The full InChI is InChI=1S/C31H32ClFN6O4/c1-42-23-10-11-24(27(33)16-23)25-18-38(29-12-9-22(17-34)35-36-29)19-26(25)30(40)37-13-3-4-28(20-5-7-21(32)8-6-20)39(15-14-37)31(41)43-2/h5-12,16,25-26,28H,3-4,13-15,18-19H2,1-2H3/t25?,26?,28-/m0/s1.
What are the key properties of methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate?
methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate has a molecular weight of 607.09 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-8-(4-chlorophenyl)-4-[1-(6-cyanopyridazin-3-yl)-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carbonyl]-1,4-diazocane-1-carboxylate is sourced from PubChem (CID 58295111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).