5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid

C46H46Cl2F2N8O9 — CID 164974980

IUPAC5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
SMILESCC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(C#N)c3)c3n2CCC3)CCOCC1.CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)O)c3n2CCC3)CCOCC1.N#Cc1cc(N)ccc1F
InChIInChI=1S/C23H22ClFN4O4.C16H19ClN2O5.C7H5FN2/c1-23(6-9-33-10-7-23)28-22(32)20(30)19-18(24)17(16-3-2-8-29(16)19)21(31)27-14-4-5-15(25)13(11-14)12-26;1-16(4-7-24-8-5-16)18-14(21)13(20)12-11(17)10(15(22)23)9-3-2-6-19(9)12;8-7-2-1-6(10)3-5(7)4-9/h4-5,11H,2-3,6-10H2,1H3,(H,27,31)(H,28,32);2-8H2,1H3,(H,18,21)(H,22,23);1-3H,10H2
InChIKeyDQNJFXIHPDLLOU-UHFFFAOYSA-N
MW963.82 g/mol
LogP6.15
Rot. Bonds9

About 5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid

5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid (PubChem CID 164974980) has the molecular formula C46H46Cl2F2N8O9 and a molecular weight of 963.82 g/mol. Its IUPAC name is 5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
PubChem CID164974980
Molecular FormulaC46H46Cl2F2N8O9
Molecular Weight963.82 g/mol
Exact Mass962.27
IUPAC Name5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid
SMILESCC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(C#N)c3)c3n2CCC3)CCOCC1.CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)O)c3n2CCC3)CCOCC1.N#Cc1cc(N)ccc1F
InChIInChI=1S/C23H22ClFN4O4.C16H19ClN2O5.C7H5FN2/c1-23(6-9-33-10-7-23)28-22(32)20(30)19-18(24)17(16-3-2-8-29(16)19)21(31)27-14-4-5-15(25)13(11-14)12-26;1-16(4-7-24-8-5-16)18-14(21)13(20)12-11(17)10(15(22)23)9-3-2-6-19(9)12;8-7-2-1-6(10)3-5(7)4-9/h4-5,11H,2-3,6-10H2,1H3,(H,27,31)(H,28,32);2-8H2,1H3,(H,18,21)(H,22,23);1-3H,10H2
InChIKeyDQNJFXIHPDLLOU-UHFFFAOYSA-N
XLogP6.15
TPSA260.66 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.82
LogP ≤ 56.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid (CID 164974980) is 5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid is CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)Nc3ccc(F)c(C#N)c3)c3n2CCC3)CCOCC1.CC1(NC(=O)C(=O)c2c(Cl)c(C(=O)O)c3n2CCC3)CCOCC1.N#Cc1cc(N)ccc1F.
What is the InChIKey of 5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
The InChIKey is DQNJFXIHPDLLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O4.C16H19ClN2O5.C7H5FN2/c1-23(6-9-33-10-7-23)28-22(32)20(30)19-18(24)17(16-3-2-8-29(16)19)21(31)27-14-4-5-15(25)13(11-14)12-26;1-16(4-7-24-8-5-16)18-14(21)13(20)12-11(17)10(15(22)23)9-3-2-6-19(9)12;8-7-2-1-6(10)3-5(7)4-9/h4-5,11H,2-3,6-10H2,1H3,(H,27,31)(H,28,32);2-8H2,1H3,(H,18,21)(H,22,23);1-3H,10H2.
What are the key properties of 5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid?
5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid has a molecular weight of 963.82 g/mol, XLogP of 6.15, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluorobenzonitrile;2-chloro-N-(3-cyano-4-fluorophenyl)-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide;2-chloro-3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 164974980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).