N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C23H22F2N6O3 — CID 139507390

About N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide

N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 139507390) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 139507390
• Molecular Formula: C23H22F2N6O3
• Molecular Weight: 468.46 g/mol
• Exact Mass: 468.17
• IUPAC Name: N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn(C)nn3)CC1)CCC2
• InChI: InChI=1S/C23H22F2N6O3/c1-12-18(21(33)26-13-5-6-14(24)15(25)10-13)16-4-3-9-31(16)19(12)20(32)22(34)27-23(7-8-23)17-11-30(2)29-28-17/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,33)(H,27,34)
• InChIKey: IDLAFVXQJPGZAU-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.46
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 139507390) is N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2n(c1C(=O)C(=O)NC1(c3cn(C)nn3)CC1)CCC2.

What is the InChIKey of N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The InChIKey is IDLAFVXQJPGZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-12-18(21(33)26-13-5-6-14(24)15(25)10-13)16-4-3-9-31(16)19(12)20(32)22(34)27-23(7-8-23)17-11-30(2)29-28-17/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,26,33)(H,27,34).

What are the key properties of N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 468.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-2-methyl-3-[2-[[1-(1-methyltriazol-4-yl)cyclopropyl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 139507390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).