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

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

1-[2-[[1-[(Z)-2-amino-1-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 170360502) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is 1-[2-[[1-[(Z)-2-amino-1-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name	1-[2-[[1-[(Z)-2-amino-1-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID	170360502
Molecular Formula	C23H25F2N5O3
Molecular Weight	457.48 g/mol
Exact Mass	457.19
IUPAC Name	1-[2-[[1-[(Z)-2-amino-1-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILES	CN/C(=C\N)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2CCC3)CC1
InChI	InChI=1S/C23H25F2N5O3/c1-12-18(20(31)22(33)29-23(7-8-23)17(11-26)27-2)16-4-3-9-30(16)19(12)21(32)28-13-5-6-14(24)15(25)10-13/h5-6,10-11,27H,3-4,7-9,26H2,1-2H3,(H,28,32)(H,29,33)/b17-11-
InChIKey	UWAQXCOKKABVFE-BOPFTXTBSA-N
XLogP	2.12
TPSA	118.25 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.48
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[1-[(Z)-2-amino-1-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 170360502) is 1-[2-[[1-[(Z)-2-amino-1-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

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

The canonical SMILES for 1-[2-[[1-[(Z)-2-amino-1-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CN/C(=C\N)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n3c2CCC3)CC1.

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

The InChIKey is UWAQXCOKKABVFE-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c1-12-18(20(31)22(33)29-23(7-8-23)17(11-26)27-2)16-4-3-9-30(16)19(12)21(32)28-13-5-6-14(24)15(25)10-13/h5-6,10-11,27H,3-4,7-9,26H2,1-2H3,(H,28,32)(H,29,33)/b17-11-.

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

1-[2-[[1-[(Z)-2-amino-1-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 2.12, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-[(Z)-2-amino-1-(methylamino)ethenyl]cyclopropyl]amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 170360502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).