cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide

C26H24ClFN4O4 — CID 143223851

IUPACcis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide
SMILESCCNC(=O)C1(C)[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C26H24ClFN4O4/c1-3-29-25(36)26(2)21(23(34)30-16-9-7-15(27)8-10-16)22(26)24(35)31-19-12-11-17(14-18(19)28)32-13-5-4-6-20(32)33/h4-14,21-22H,3H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t21-,22+,26?/m0/s1
InChIKeyNXJDLUGGHZOEJT-SMWUWQHRSA-N
MW510.95 g/mol
LogP3.60
Rot. Bonds7

About cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide

cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide (PubChem CID 143223851) has the molecular formula C26H24ClFN4O4 and a molecular weight of 510.95 g/mol. Its IUPAC name is cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide.

Molecular Properties

Compound Namecis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide
PubChem CID143223851
Molecular FormulaC26H24ClFN4O4
Molecular Weight510.95 g/mol
Exact Mass510.15
IUPAC Namecis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide
SMILESCCNC(=O)C1(C)[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F
InChIInChI=1S/C26H24ClFN4O4/c1-3-29-25(36)26(2)21(23(34)30-16-9-7-15(27)8-10-16)22(26)24(35)31-19-12-11-17(14-18(19)28)32-13-5-4-6-20(32)33/h4-14,21-22H,3H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t21-,22+,26?/m0/s1
InChIKeyNXJDLUGGHZOEJT-SMWUWQHRSA-N
XLogP3.60
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.95
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide?
The IUPAC name of cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide (CID 143223851) is cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide.
What is the SMILES notation for cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide?
The canonical SMILES for cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide is CCNC(=O)C1(C)[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F.
What is the InChIKey of cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide?
The InChIKey is NXJDLUGGHZOEJT-SMWUWQHRSA-N. The full InChI is InChI=1S/C26H24ClFN4O4/c1-3-29-25(36)26(2)21(23(34)30-16-9-7-15(27)8-10-16)22(26)24(35)31-19-12-11-17(14-18(19)28)32-13-5-4-6-20(32)33/h4-14,21-22H,3H2,1-2H3,(H,29,36)(H,30,34)(H,31,35)/t21-,22+,26?/m0/s1.
What are the key properties of cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide?
cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide has a molecular weight of 510.95 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-3-N-(4-chlorophenyl)-1-N-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-1-methylcyclopropane-1,2,3-tricarboxamide is sourced from PubChem (CID 143223851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).