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

C24H21F5N6O3 — CID 139434884

IUPACN-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)CCC2
InChIInChI=1S/C24H21F5N6O3/c1-11-17(21(37)31-12-4-5-14(25)13(7-12)20(26)27)15-3-2-6-35(15)18(11)19(36)22(38)32-23(9-24(28,29)10-23)16-8-30-34-33-16/h4-5,7-8,20H,2-3,6,9-10H2,1H3,(H,31,37)(H,32,38)(H,30,33,34)
InChIKeyHBTSUBHTBRRXRL-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.81
Rot. Bonds7

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

N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 139434884) has the molecular formula C24H21F5N6O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
PubChem CID139434884
Molecular FormulaC24H21F5N6O3
Molecular Weight536.46 g/mol
Exact Mass536.16
IUPAC NameN-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)CCC2
InChIInChI=1S/C24H21F5N6O3/c1-11-17(21(37)31-12-4-5-14(25)13(7-12)20(26)27)15-3-2-6-35(15)18(11)19(36)22(38)32-23(9-24(28,29)10-23)16-8-30-34-33-16/h4-5,7-8,20H,2-3,6,9-10H2,1H3,(H,31,37)(H,32,38)(H,30,33,34)
InChIKeyHBTSUBHTBRRXRL-UHFFFAOYSA-N
XLogP3.81
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 139434884) is N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)c2n(c1C(=O)C(=O)NC1(c3cn[nH]n3)CC(F)(F)C1)CCC2.
What is the InChIKey of N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
The InChIKey is HBTSUBHTBRRXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N6O3/c1-11-17(21(37)31-12-4-5-14(25)13(7-12)20(26)27)15-3-2-6-35(15)18(11)19(36)22(38)32-23(9-24(28,29)10-23)16-8-30-34-33-16/h4-5,7-8,20H,2-3,6,9-10H2,1H3,(H,31,37)(H,32,38)(H,30,33,34).
What are the key properties of N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?
N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 536.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-4-fluorophenyl]-3-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 139434884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).