4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid

C26H31ClF3N3O4 — CID 172724848

IUPAC4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(-c2c(C)c(N3CCC4(CNC4)C3)nc3c2COC(C)(C)C3)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30ClN3O2.C2HF3O2/c1-14-7-16(29)8-17(21(14)25)20-15(2)22(28-6-5-24(13-28)11-26-12-24)27-19-9-23(3,4)30-10-18(19)20;3-2(4,5)1(6)7/h7-8,26,29H,5-6,9-13H2,1-4H3;(H,6,7)
InChIKeyGZUMAEAJXRDGLW-UHFFFAOYSA-N
MW542.00 g/mol
LogP5.01
Rot. Bonds2

About 4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid

4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid (PubChem CID 172724848) has the molecular formula C26H31ClF3N3O4 and a molecular weight of 542.00 g/mol. Its IUPAC name is 4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid
PubChem CID172724848
Molecular FormulaC26H31ClF3N3O4
Molecular Weight542.00 g/mol
Exact Mass541.20
IUPAC Name4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid
SMILESCc1cc(O)cc(-c2c(C)c(N3CCC4(CNC4)C3)nc3c2COC(C)(C)C3)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30ClN3O2.C2HF3O2/c1-14-7-16(29)8-17(21(14)25)20-15(2)22(28-6-5-24(13-28)11-26-12-24)27-19-9-23(3,4)30-10-18(19)20;3-2(4,5)1(6)7/h7-8,26,29H,5-6,9-13H2,1-4H3;(H,6,7)
InChIKeyGZUMAEAJXRDGLW-UHFFFAOYSA-N
XLogP5.01
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.00
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid (CID 172724848) is 4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid is Cc1cc(O)cc(-c2c(C)c(N3CCC4(CNC4)C3)nc3c2COC(C)(C)C3)c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid?
The InChIKey is GZUMAEAJXRDGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2.C2HF3O2/c1-14-7-16(29)8-17(21(14)25)20-15(2)22(28-6-5-24(13-28)11-26-12-24)27-19-9-23(3,4)30-10-18(19)20;3-2(4,5)1(6)7/h7-8,26,29H,5-6,9-13H2,1-4H3;(H,6,7).
What are the key properties of 4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid?
4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid has a molecular weight of 542.00 g/mol, XLogP of 5.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(2,6-diazaspiro[3.4]octan-6-yl)-3,7,7-trimethyl-5,8-dihydropyrano[4,3-b]pyridin-4-yl]-5-methylphenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172724848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).