(2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide

C25H24ClF3N4O4 — CID 134605021

IUPAC(2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2[C@H]2[C@@H](C)[C@H]2C3)CC(F)(F)C1
InChIInChI=1S/C25H24ClF3N4O4/c1-10-13-7-33-18(21(35)31-12-4-5-15(27)14(26)6-12)11(2)17(19(33)16(10)13)20(34)22(36)32-24(23(37)30-3)8-25(28,29)9-24/h4-6,10,13,16H,7-9H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)/t10-,13+,16-/m0/s1
InChIKeyHWWOUHGOGSSAPL-WNMQOVRZSA-N
MW536.94 g/mol
LogP3.42
Rot. Bonds6

About (2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide

(2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide (PubChem CID 134605021) has the molecular formula C25H24ClF3N4O4 and a molecular weight of 536.94 g/mol. Its IUPAC name is (2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide
PubChem CID134605021
Molecular FormulaC25H24ClF3N4O4
Molecular Weight536.94 g/mol
Exact Mass536.14
IUPAC Name(2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide
SMILESCNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2[C@H]2[C@@H](C)[C@H]2C3)CC(F)(F)C1
InChIInChI=1S/C25H24ClF3N4O4/c1-10-13-7-33-18(21(35)31-12-4-5-15(27)14(26)6-12)11(2)17(19(33)16(10)13)20(34)22(36)32-24(23(37)30-3)8-25(28,29)9-24/h4-6,10,13,16H,7-9H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)/t10-,13+,16-/m0/s1
InChIKeyHWWOUHGOGSSAPL-WNMQOVRZSA-N
XLogP3.42
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.94
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide?
The IUPAC name of (2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide (CID 134605021) is (2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide.
What is the SMILES notation for (2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide is CNC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2[C@H]2[C@@H](C)[C@H]2C3)CC(F)(F)C1.
What is the InChIKey of (2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide?
The InChIKey is HWWOUHGOGSSAPL-WNMQOVRZSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4/c1-10-13-7-33-18(21(35)31-12-4-5-15(27)14(26)6-12)11(2)17(19(33)16(10)13)20(34)22(36)32-24(23(37)30-3)8-25(28,29)9-24/h4-6,10,13,16H,7-9H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)/t10-,13+,16-/m0/s1.
What are the key properties of (2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide?
(2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide has a molecular weight of 536.94 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-(3-chloro-4-fluorophenyl)-9-[2-[[3,3-difluoro-1-(methylcarbamoyl)cyclobutyl]amino]-2-oxoacetyl]-3,8-dimethyl-6-azatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide is sourced from PubChem (CID 134605021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).