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

C22H18F4N4O3 — CID 134285177

IUPAC1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C#N)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2
InChIInChI=1S/C22H18F4N4O3/c1-11-16(18(31)20(33)29-21(10-27)8-22(25,26)9-21)15-3-2-6-30(15)17(11)19(32)28-12-4-5-13(23)14(24)7-12/h4-5,7H,2-3,6,8-9H2,1H3,(H,28,32)(H,29,33)
InChIKeyXWDYXLGJNKUBCJ-UHFFFAOYSA-N
MW462.40 g/mol
LogP3.26
Rot. Bonds5

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

1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285177) has the molecular formula C22H18F4N4O3 and a molecular weight of 462.40 g/mol. Its IUPAC name is 1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285177
Molecular FormulaC22H18F4N4O3
Molecular Weight462.40 g/mol
Exact Mass462.13
IUPAC Name1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C#N)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2
InChIInChI=1S/C22H18F4N4O3/c1-11-16(18(31)20(33)29-21(10-27)8-22(25,26)9-21)15-3-2-6-30(15)17(11)19(32)28-12-4-5-13(23)14(24)7-12/h4-5,7H,2-3,6,8-9H2,1H3,(H,28,32)(H,29,33)
InChIKeyXWDYXLGJNKUBCJ-UHFFFAOYSA-N
XLogP3.26
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-Difluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 130408536
4-[2-(diethylamino)-2-oxo-acetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethyl-pyrrole-2-carboxamide
CID 130408595
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-[2-(4-methylpiperazin-1-yl)-2-oxo-acetyl]pyrrole-2-carboxamide
CID 130408700
7-(2-((3,3-difluoro-1-(methylcarbamoyl)cyclobutyl)amino)-2-oxoacetyl)-N-(3,4-difluorophenyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285148
1-cyano-N-phenyl-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155545512
1-cyano-N-(4-methylphenyl)-2-(propylideneamino)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155564403
(R)-N-(3-chloro-4-fluorophenyl)-6-methyl-7-(2-oxo-2-((1,1,1-trifluoropropan-2-yl)amino)acetyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285035
7-(2-(tert-Butylamino)-2-oxoacetyl)-6-chloro-N-(3-cyano-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285037
7-(2-((3,3-difluoro-1-(1H-1,2,3-triazol-4-yl)cyclobutyl)amino)-2-oxoacetyl)-N-(3,4-difluorophenyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285048
(S)-N-(3-chloro-4-fluorophenyl)-6-methyl-7-(2-((3-methyl-1-(methylamino)-1-oxobutan-2-yl)amino)-2-oxoacetyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285057
7-(2-((1-carbamoyl-3,3-difluorocyclobutyl)amino)-2-oxoacetyl)-N-(3,4-difluorophenyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285088
1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134285096

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285177) is 1-[2-[(1-cyano-3,3-difluorocyclobutyl)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-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C#N)CC(F)(F)C2)c2n(c1C(=O)Nc1ccc(F)c(F)c1)CCC2.
What is the InChIKey of 1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is XWDYXLGJNKUBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O3/c1-11-16(18(31)20(33)29-21(10-27)8-22(25,26)9-21)15-3-2-6-30(15)17(11)19(32)28-12-4-5-13(23)14(24)7-12/h4-5,7H,2-3,6,8-9H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 462.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-cyano-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).