6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile

C31H34F2N6O2 — CID 143937703

About 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile

6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile (PubChem CID 143937703) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
• PubChem CID: 143937703
• Molecular Formula: C31H34F2N6O2
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.27
• IUPAC Name: 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
• SMILES: COc1cccc(CC2CCCN(C(=O)[C@@H]3CN(c4ccc(C#N)nn4)C[C@H]3c3ccc(F)cc3F)CCN2C)c1
• InChI: InChI=1S/C31H34F2N6O2/c1-37-13-14-38(12-4-6-24(37)15-21-5-3-7-25(16-21)41-2)31(40)28-20-39(30-11-9-23(18-34)35-36-30)19-27(28)26-10-8-22(32)17-29(26)33/h3,5,7-11,16-17,24,27-28H,4,6,12-15,19-20H2,1-2H3/t24?,27-,28+/m0/s1
• InChIKey: NEVDMEANDKTBPD-SCXVOSTRSA-N
• XLogP: 4.02
• TPSA: 85.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile?

The IUPAC name of 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile (CID 143937703) is 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile.

What is the SMILES notation for 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile?

The canonical SMILES for 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile is COc1cccc(CC2CCCN(C(=O)[C@@H]3CN(c4ccc(C#N)nn4)C[C@H]3c3ccc(F)cc3F)CCN2C)c1.

What is the InChIKey of 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile?

The InChIKey is NEVDMEANDKTBPD-SCXVOSTRSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-37-13-14-38(12-4-6-24(37)15-21-5-3-7-25(16-21)41-2)31(40)28-20-39(30-11-9-23(18-34)35-36-30)19-27(28)26-10-8-22(32)17-29(26)33/h3,5,7-11,16-17,24,27-28H,4,6,12-15,19-20H2,1-2H3/t24?,27-,28+/m0/s1.

What are the key properties of 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile?

6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 560.65 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R,4S)-3-(2,4-difluorophenyl)-4-[5-[(3-methoxyphenyl)methyl]-4-methyl-1,4-diazocane-1-carbonyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 143937703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).