(5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid

C22H21ClF3N3O3 — CID 98186653

IUPAC(5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H21ClF3N3O3/c23-17-16(28-15-3-1-2-14(5-15)22(24,25)26)10-27-29(18(17)30)21-8-12-4-13(9-21)7-20(6-12,11-21)19(31)32/h1-3,5,10,12-13,28H,4,6-9,11H2,(H,31,32)/t12-,13-,20?,21?/m0/s1
InChIKeyKTOSLFZUUZNLMP-VRTLLEBXSA-N
MW467.88 g/mol
LogP5.04
Rot. Bonds4

About (5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid

(5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid (PubChem CID 98186653) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is (5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid
PubChem CID98186653
Molecular FormulaC22H21ClF3N3O3
Molecular Weight467.88 g/mol
Exact Mass467.12
IUPAC Name(5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid
SMILESO=C(O)C12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2
InChIInChI=1S/C22H21ClF3N3O3/c23-17-16(28-15-3-1-2-14(5-15)22(24,25)26)10-27-29(18(17)30)21-8-12-4-13(9-21)7-20(6-12,11-21)19(31)32/h1-3,5,10,12-13,28H,4,6-9,11H2,(H,31,32)/t12-,13-,20?,21?/m0/s1
InChIKeyKTOSLFZUUZNLMP-VRTLLEBXSA-N
XLogP5.04
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid?
The IUPAC name of (5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid (CID 98186653) is (5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid.
What is the SMILES notation for (5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid?
The canonical SMILES for (5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid is O=C(O)C12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4cccc(C(F)(F)F)c4)c(Cl)c1=O)(C3)C2.
What is the InChIKey of (5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid?
The InChIKey is KTOSLFZUUZNLMP-VRTLLEBXSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c23-17-16(28-15-3-1-2-14(5-15)22(24,25)26)10-27-29(18(17)30)21-8-12-4-13(9-21)7-20(6-12,11-21)19(31)32/h1-3,5,10,12-13,28H,4,6-9,11H2,(H,31,32)/t12-,13-,20?,21?/m0/s1.
What are the key properties of (5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid?
(5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid has a molecular weight of 467.88 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-[5-chloro-6-oxo-4-[3-(trifluoromethyl)anilino]pyridazin-1-yl]adamantane-1-carboxylic acid is sourced from PubChem (CID 98186653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).