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

C22H19F5N4O4 — CID 134285119

IUPAC1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C(N)=O)CC(F)(F)C2)c2n(c1C(=O)Nc1cc(F)c(F)c(F)c1)CCC2
InChIInChI=1S/C22H19F5N4O4/c1-9-14(17(32)19(34)30-21(20(28)35)7-22(26,27)8-21)13-3-2-4-31(13)16(9)18(33)29-10-5-11(23)15(25)12(24)6-10/h5-6H,2-4,7-8H2,1H3,(H2,28,35)(H,29,33)(H,30,34)
InChIKeyWRMTULCTQIDTJD-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.36
Rot. Bonds6

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

1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285119) has the molecular formula C22H19F5N4O4 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285119
Molecular FormulaC22H19F5N4O4
Molecular Weight498.41 g/mol
Exact Mass498.13
IUPAC Name1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCc1c(C(=O)C(=O)NC2(C(N)=O)CC(F)(F)C2)c2n(c1C(=O)Nc1cc(F)c(F)c(F)c1)CCC2
InChIInChI=1S/C22H19F5N4O4/c1-9-14(17(32)19(34)30-21(20(28)35)7-22(26,27)8-21)13-3-2-4-31(13)16(9)18(33)29-10-5-11(23)15(25)12(24)6-10/h5-6H,2-4,7-8H2,1H3,(H2,28,35)(H,29,33)(H,30,34)
InChIKeyWRMTULCTQIDTJD-UHFFFAOYSA-N
XLogP2.36
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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
(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
7-(2-((1-((2-oxa-6-azaspiro[3.3]heptan-6-yl)methyl)-3,3-difluorocyclobutyl)amino)-2-oxoacetyl)-N-(3-chloro-4-fluorophenyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285115
(R)-N-(2-(difluoromethyl)-3-fluoropyridin-4-yl)-2-fluoro-6-methyl-7-(2-oxo-2-((3-(trifluoromethyl)oxetan-3-yl)amino)acetyl)-2,3-dihydro-1H-pyrrolizine-5-carboxamide
CID 134285130

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285119) is 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C(N)=O)CC(F)(F)C2)c2n(c1C(=O)Nc1cc(F)c(F)c(F)c1)CCC2.
What is the InChIKey of 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is WRMTULCTQIDTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O4/c1-9-14(17(32)19(34)30-21(20(28)35)7-22(26,27)8-21)13-3-2-4-31(13)16(9)18(33)29-10-5-11(23)15(25)12(24)6-10/h5-6H,2-4,7-8H2,1H3,(H2,28,35)(H,29,33)(H,30,34).
What are the key properties of 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 498.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-carbamoyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).