3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C31H37F4N5O2 — CID 170196567

About 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 170196567) has the molecular formula C31H37F4N5O2 and a molecular weight of 587.66 g/mol. Its IUPAC name is 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 170196567
• Molecular Formula: C31H37F4N5O2
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.29
• IUPAC Name: 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• SMILES: CCC(C)/C(=C\NN)C1(NC(=O)C(=C2CCC2)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCC3)CC(F)(F)C1
• InChI: InChI=1S/C31H37F4N5O2/c1-4-17(2)21(14-37-36)30(15-31(34,35)16-30)39-29(42)26(19-7-5-8-19)27-18(3)25(24-9-6-12-40(24)27)28(41)38-20-10-11-22(32)23(33)13-20/h10-11,13-14,17,37H,4-9,12,15-16,36H2,1-3H3,(H,38,41)(H,39,42)/b21-14+
• InChIKey: GZBHINOTBOSJQD-KGENOOAVSA-N
• XLogP: 5.89
• TPSA: 101.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The IUPAC name of 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 170196567) is 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

What is the SMILES notation for 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The canonical SMILES for 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is CCC(C)/C(=C\NN)C1(NC(=O)C(=C2CCC2)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)c3n2CCC3)CC(F)(F)C1.

What is the InChIKey of 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The InChIKey is GZBHINOTBOSJQD-KGENOOAVSA-N. The full InChI is InChI=1S/C31H37F4N5O2/c1-4-17(2)21(14-37-36)30(15-31(34,35)16-30)39-29(42)26(19-7-5-8-19)27-18(3)25(24-9-6-12-40(24)27)28(41)38-20-10-11-22(32)23(33)13-20/h10-11,13-14,17,37H,4-9,12,15-16,36H2,1-3H3,(H,38,41)(H,39,42)/b21-14+.

What are the key properties of 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 587.66 g/mol, XLogP of 5.89, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-cyclobutylidene-2-[[3,3-difluoro-1-[(E)-1-hydrazinyl-3-methylpent-1-en-2-yl]cyclobutyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 170196567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).