N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C23H25F3N4O4 — CID 134285206

IUPACN-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)F)c2)n2c1CCC2
InChIInChI=1S/C23H25F3N4O4/c1-11-16(18(31)21(33)29-23(2,3)22(34)27-4)15-6-5-9-30(15)17(11)20(32)28-12-7-8-14(24)13(10-12)19(25)26/h7-8,10,19H,5-6,9H2,1-4H3,(H,27,34)(H,28,32)(H,29,33)
InChIKeyISBDYYOLPRINPR-UHFFFAOYSA-N
MW478.47 g/mol
LogP2.90
Rot. Bonds7

About N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285206) has the molecular formula C23H25F3N4O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID134285206
Molecular FormulaC23H25F3N4O4
Molecular Weight478.47 g/mol
Exact Mass478.18
IUPAC NameN-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESCNC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)F)c2)n2c1CCC2
InChIInChI=1S/C23H25F3N4O4/c1-11-16(18(31)21(33)29-23(2,3)22(34)27-4)15-6-5-9-30(15)17(11)20(32)28-12-7-8-14(24)13(10-12)19(25)26/h7-8,10,19H,5-6,9H2,1-4H3,(H,27,34)(H,28,32)(H,29,33)
InChIKeyISBDYYOLPRINPR-UHFFFAOYSA-N
XLogP2.90
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285206) is N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CNC(=O)C(C)(C)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C(F)F)c2)n2c1CCC2.
What is the InChIKey of N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is ISBDYYOLPRINPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4/c1-11-16(18(31)21(33)29-23(2,3)22(34)27-4)15-6-5-9-30(15)17(11)20(32)28-12-7-8-14(24)13(10-12)19(25)26/h7-8,10,19H,5-6,9H2,1-4H3,(H,27,34)(H,28,32)(H,29,33).
What are the key properties of N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 478.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-1-[2-[[2-methyl-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).