6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile

C32H34F2N6O3 — CID 91099029

About 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile

6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile (PubChem CID 91099029) has the molecular formula C32H34F2N6O3 and a molecular weight of 588.66 g/mol. Its IUPAC name is 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
• PubChem CID: 91099029
• Molecular Formula: C32H34F2N6O3
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.27
• IUPAC Name: 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
• SMILES: COC1=CC(=CC2CCCN(C(=O)C3CN(c4ccc(C#N)nn4)CC3c3ccc(F)cc3F)CCN2C(C)=O)CC=C1
• InChI: InChI=1S/C32H34F2N6O3/c1-21(41)40-14-13-38(12-4-6-25(40)15-22-5-3-7-26(16-22)43-2)32(42)29-20-39(31-11-9-24(18-35)36-37-31)19-28(29)27-10-8-23(33)17-30(27)34/h3,7-11,15-17,25,28-29H,4-6,12-14,19-20H2,1-2H3
• InChIKey: BJAPBJWMQGFSDD-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 102.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile?

The IUPAC name of 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile (CID 91099029) is 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile.

What is the SMILES notation for 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile?

The canonical SMILES for 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile is COC1=CC(=CC2CCCN(C(=O)C3CN(c4ccc(C#N)nn4)CC3c3ccc(F)cc3F)CCN2C(C)=O)CC=C1.

What is the InChIKey of 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile?

The InChIKey is BJAPBJWMQGFSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N6O3/c1-21(41)40-14-13-38(12-4-6-25(40)15-22-5-3-7-26(16-22)43-2)32(42)29-20-39(31-11-9-24(18-35)36-37-31)19-28(29)27-10-8-23(33)17-30(27)34/h3,7-11,15-17,25,28-29H,4-6,12-14,19-20H2,1-2H3.

What are the key properties of 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile?

6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 588.66 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-acetyl-5-[(3-methoxycyclohexa-2,4-dien-1-ylidene)methyl]-1,4-diazocane-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 91099029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).