[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-methylphenyl] 2,2,2-trifluoroacetate

C26H29ClF3N3O3 — CID 174191983

IUPAC[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-methylphenyl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)cc(-c2c(C)c(N3CCC4(CNC4)C3)nc3c2COC(C)(C)C3)c1Cl
InChIInChI=1S/C26H29ClF3N3O3/c1-14-7-16(36-23(34)26(28,29)30)8-17(21(14)27)20-15(2)22(33-6-5-25(13-33)11-31-12-25)32-19-9-24(3,4)35-10-18(19)20/h7-8,31H,5-6,9-13H2,1-4H3
InChIKeyLOTSSDJQPRFPRR-UHFFFAOYSA-N
MW523.98 g/mol
LogP5.14
Rot. Bonds3

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-methylphenyl] 2,2,2-trifluoroacetate

[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-methylphenyl] 2,2,2-trifluoroacetate (PubChem CID 174191983) has the molecular formula C26H29ClF3N3O3 and a molecular weight of 523.98 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-methylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[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-methylphenyl] 2,2,2-trifluoroacetate
PubChem CID174191983
Molecular FormulaC26H29ClF3N3O3
Molecular Weight523.98 g/mol
Exact Mass523.18
IUPAC Name[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-methylphenyl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)cc(-c2c(C)c(N3CCC4(CNC4)C3)nc3c2COC(C)(C)C3)c1Cl
InChIInChI=1S/C26H29ClF3N3O3/c1-14-7-16(36-23(34)26(28,29)30)8-17(21(14)27)20-15(2)22(33-6-5-25(13-33)11-31-12-25)32-19-9-24(3,4)35-10-18(19)20/h7-8,31H,5-6,9-13H2,1-4H3
InChIKeyLOTSSDJQPRFPRR-UHFFFAOYSA-N
XLogP5.14
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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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-methylphenyl] 2,2,2-trifluoroacetate?
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-methylphenyl] 2,2,2-trifluoroacetate (CID 174191983) 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-methylphenyl] 2,2,2-trifluoroacetate.
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-methylphenyl] 2,2,2-trifluoroacetate?
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-methylphenyl] 2,2,2-trifluoroacetate is Cc1cc(OC(=O)C(F)(F)F)cc(-c2c(C)c(N3CCC4(CNC4)C3)nc3c2COC(C)(C)C3)c1Cl.
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-methylphenyl] 2,2,2-trifluoroacetate?
The InChIKey is LOTSSDJQPRFPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O3/c1-14-7-16(36-23(34)26(28,29)30)8-17(21(14)27)20-15(2)22(33-6-5-25(13-33)11-31-12-25)32-19-9-24(3,4)35-10-18(19)20/h7-8,31H,5-6,9-13H2,1-4H3.
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-methylphenyl] 2,2,2-trifluoroacetate?
[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-methylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 523.98 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 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-methylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174191983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).