N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

C30H35F3N4O3 — CID 155132852

About N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 155132852) has the molecular formula C30H35F3N4O3 and a molecular weight of 556.63 g/mol. Its IUPAC name is N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• PubChem CID: 155132852
• Molecular Formula: C30H35F3N4O3
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• SMILES: Cc1cc(Cc2ccc(C(=O)NCC(=O)N3[C@@H](C(C)C)C(F)(F)C[C@H]3C3(C)C=C(F)C=CC3)cc2C)c(=O)[nH]n1
• InChI: InChI=1S/C30H35F3N4O3/c1-17(2)26-30(32,33)15-24(29(5)10-6-7-23(31)14-29)37(26)25(38)16-34-27(39)21-9-8-20(18(3)11-21)13-22-12-19(4)35-36-28(22)40/h6-9,11-12,14,17,24,26H,10,13,15-16H2,1-5H3,(H,34,39)(H,36,40)/t24-,26-,29?/m0/s1
• InChIKey: CVDNOXZGPNYMTC-DCGIVOCHSA-N
• XLogP: 4.79
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The IUPAC name of N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 155132852) is N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

What is the SMILES notation for N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The canonical SMILES for N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is Cc1cc(Cc2ccc(C(=O)NCC(=O)N3[C@@H](C(C)C)C(F)(F)C[C@H]3C3(C)C=C(F)C=CC3)cc2C)c(=O)[nH]n1.

What is the InChIKey of N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The InChIKey is CVDNOXZGPNYMTC-DCGIVOCHSA-N. The full InChI is InChI=1S/C30H35F3N4O3/c1-17(2)26-30(32,33)15-24(29(5)10-6-7-23(31)14-29)37(26)25(38)16-34-27(39)21-9-8-20(18(3)11-21)13-22-12-19(4)35-36-28(22)40/h6-9,11-12,14,17,24,26H,10,13,15-16H2,1-5H3,(H,34,39)(H,36,40)/t24-,26-,29?/m0/s1.

What are the key properties of N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 556.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,5S)-3,3-difluoro-5-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 155132852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).