5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide

C23H23ClFN3O6S — CID 138736127

IUPAC5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)C2=C3CC(NC(=O)COc4ccc(Cl)c(F)c4)(C3)CC2O)nc1
InChIInChI=1S/C23H23ClFN3O6S/c1-35(32,33)16-4-2-14(26-11-16)10-27-22(31)21-13-7-23(8-13,9-19(21)29)28-20(30)12-34-15-3-5-17(24)18(25)6-15/h2-6,11,19,29H,7-10,12H2,1H3,(H,27,31)(H,28,30)
InChIKeyMJIICLLXIJOYGG-UHFFFAOYSA-N
MW523.97 g/mol
LogP1.68
Rot. Bonds8

About 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide

5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide (PubChem CID 138736127) has the molecular formula C23H23ClFN3O6S and a molecular weight of 523.97 g/mol. Its IUPAC name is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide
PubChem CID138736127
Molecular FormulaC23H23ClFN3O6S
Molecular Weight523.97 g/mol
Exact Mass523.10
IUPAC Name5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)C2=C3CC(NC(=O)COc4ccc(Cl)c(F)c4)(C3)CC2O)nc1
InChIInChI=1S/C23H23ClFN3O6S/c1-35(32,33)16-4-2-14(26-11-16)10-27-22(31)21-13-7-23(8-13,9-19(21)29)28-20(30)12-34-15-3-5-17(24)18(25)6-15/h2-6,11,19,29H,7-10,12H2,1H3,(H,27,31)(H,28,30)
InChIKeyMJIICLLXIJOYGG-UHFFFAOYSA-N
XLogP1.68
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.97
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide?
The IUPAC name of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide (CID 138736127) is 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide.
What is the SMILES notation for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide?
The canonical SMILES for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)C2=C3CC(NC(=O)COc4ccc(Cl)c(F)c4)(C3)CC2O)nc1.
What is the InChIKey of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide?
The InChIKey is MJIICLLXIJOYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O6S/c1-35(32,33)16-4-2-14(26-11-16)10-27-22(31)21-13-7-23(8-13,9-19(21)29)28-20(30)12-34-15-3-5-17(24)18(25)6-15/h2-6,11,19,29H,7-10,12H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide?
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide has a molecular weight of 523.97 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[(5-methylsulfonyl-2-pyridinyl)methyl]bicyclo[3.1.1]hept-1-ene-2-carboxamide is sourced from PubChem (CID 138736127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).