2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

C23H25ClFN3O3 — CID 98169345

IUPAC2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1F
InChIInChI=1S/C23H25ClFN3O3/c1-13-2-3-16(5-17(13)25)27-18-11-26-28(21(31)20(18)24)23-8-14-4-15(9-23)7-22(6-14,12-23)10-19(29)30/h2-3,5,11,14-15,27H,4,6-10,12H2,1H3,(H,29,30)/t14-,15-,22?,23?/m0/s1
InChIKeyFNQJNNIKMVESKZ-XIOXLVNTSA-N
MW445.92 g/mol
LogP4.86
Rot. Bonds5

About 2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid

2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (PubChem CID 98169345) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
PubChem CID98169345
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
SMILESCc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1F
InChIInChI=1S/C23H25ClFN3O3/c1-13-2-3-16(5-17(13)25)27-18-11-26-28(21(31)20(18)24)23-8-14-4-15(9-23)7-22(6-14,12-23)10-19(29)30/h2-3,5,11,14-15,27H,4,6-10,12H2,1H3,(H,29,30)/t14-,15-,22?,23?/m0/s1
InChIKeyFNQJNNIKMVESKZ-XIOXLVNTSA-N
XLogP4.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The IUPAC name of 2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid (CID 98169345) is 2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The canonical SMILES for 2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is Cc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1F.
What is the InChIKey of 2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
The InChIKey is FNQJNNIKMVESKZ-XIOXLVNTSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-13-2-3-16(5-17(13)25)27-18-11-26-28(21(31)20(18)24)23-8-14-4-15(9-23)7-22(6-14,12-23)10-19(29)30/h2-3,5,11,14-15,27H,4,6-10,12H2,1H3,(H,29,30)/t14-,15-,22?,23?/m0/s1.
What are the key properties of 2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid?
2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid has a molecular weight of 445.92 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7S)-3-[5-chloro-4-(3-fluoro-4-methylanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid is sourced from PubChem (CID 98169345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).