(2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

C45H40Cl2F4N8O7 — CID 134302951

IUPAC(2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C[C@@H]2C(CC(C)(C)NC(=O)C(=O)c4c(Cl)c(C(=O)Nc5ccc(F)c(C#N)c5)n5c4CCC5)[C@@H]23)CC(F)(F)C1
InChIInChI=1S/C45H40Cl2F4N8O7/c1-19-30(36(60)41(65)57-44(42(66)53-4)17-45(50,51)18-44)29-14-23-24(34(23)59(29)33(19)38(62)55-22-8-10-27(49)25(46)13-22)15-43(2,3)56-40(64)37(61)31-28-6-5-11-58(28)35(32(31)47)39(63)54-21-7-9-26(48)20(12-21)16-52/h7-10,12-13,23-24,34H,5-6,11,14-15,17-18H2,1-4H3,(H,53,66)(H,54,63)(H,55,62)(H,56,64)(H,57,65)/t23-,24?,34-/m1/s1
InChIKeyXKWXXPDZABXMBR-RQMACIOTSA-N
MW951.76 g/mol
LogP6.23
Rot. Bonds13

About (2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

(2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (PubChem CID 134302951) has the molecular formula C45H40Cl2F4N8O7 and a molecular weight of 951.76 g/mol. Its IUPAC name is (2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

Molecular Properties

Compound Name(2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
PubChem CID134302951
Molecular FormulaC45H40Cl2F4N8O7
Molecular Weight951.76 g/mol
Exact Mass950.23
IUPAC Name(2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C[C@@H]2C(CC(C)(C)NC(=O)C(=O)c4c(Cl)c(C(=O)Nc5ccc(F)c(C#N)c5)n5c4CCC5)[C@@H]23)CC(F)(F)C1
InChIInChI=1S/C45H40Cl2F4N8O7/c1-19-30(36(60)41(65)57-44(42(66)53-4)17-45(50,51)18-44)29-14-23-24(34(23)59(29)33(19)38(62)55-22-8-10-27(49)25(46)13-22)15-43(2,3)56-40(64)37(61)31-28-6-5-11-58(28)35(32(31)47)39(63)54-21-7-9-26(48)20(12-21)16-52/h7-10,12-13,23-24,34H,5-6,11,14-15,17-18H2,1-4H3,(H,53,66)(H,54,63)(H,55,62)(H,56,64)(H,57,65)/t23-,24?,34-/m1/s1
InChIKeyXKWXXPDZABXMBR-RQMACIOTSA-N
XLogP6.23
TPSA213.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.76
LogP ≤ 56.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The IUPAC name of (2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (CID 134302951) is (2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.
What is the SMILES notation for (2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The canonical SMILES for (2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C[C@@H]2C(CC(C)(C)NC(=O)C(=O)c4c(Cl)c(C(=O)Nc5ccc(F)c(C#N)c5)n5c4CCC5)[C@@H]23)CC(F)(F)C1.
What is the InChIKey of (2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
The InChIKey is XKWXXPDZABXMBR-RQMACIOTSA-N. The full InChI is InChI=1S/C45H40Cl2F4N8O7/c1-19-30(36(60)41(65)57-44(42(66)53-4)17-45(50,51)18-44)29-14-23-24(34(23)59(29)33(19)38(62)55-22-8-10-27(49)25(46)13-22)15-43(2,3)56-40(64)37(61)31-28-6-5-11-58(28)35(32(31)47)39(63)54-21-7-9-26(48)20(12-21)16-52/h7-10,12-13,23-24,34H,5-6,11,14-15,17-18H2,1-4H3,(H,53,66)(H,54,63)(H,55,62)(H,56,64)(H,57,65)/t23-,24?,34-/m1/s1.
What are the key properties of (2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?
(2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide has a molecular weight of 951.76 g/mol, XLogP of 6.23, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-[2-[[2-[2-chloro-3-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-1-yl]-2-oxoacetyl]amino]-2-methylpropyl]-N-(3-chloro-4-fluorophenyl)-7-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 134302951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).