tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C29H30F3N7O5 — CID 67100581

IUPACtert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCN4C(=O)NC5(CCN(C(=O)OC(C)(C)C)CC5)C4=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C29H30F3N7O5/c1-27(2,3)44-26(42)38-9-7-28(8-10-38)24(40)39(25(41)36-28)11-12-43-22-6-5-17(13-18(22)29(30,31)32)19-14-21-23(20(15-33)35-19)34-16-37(21)4/h5-6,13-14,16H,7-12H2,1-4H3,(H,36,41)
InChIKeyLTUZFHCIPXIHTG-UHFFFAOYSA-N
MW613.60 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 67100581) has the molecular formula C29H30F3N7O5 and a molecular weight of 613.60 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID67100581
Molecular FormulaC29H30F3N7O5
Molecular Weight613.60 g/mol
Exact Mass613.23
IUPAC Nametert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCN4C(=O)NC5(CCN(C(=O)OC(C)(C)C)CC5)C4=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C29H30F3N7O5/c1-27(2,3)44-26(42)38-9-7-28(8-10-38)24(40)39(25(41)36-28)11-12-43-22-6-5-17(13-18(22)29(30,31)32)19-14-21-23(20(15-33)35-19)34-16-37(21)4/h5-6,13-14,16H,7-12H2,1-4H3,(H,36,41)
InChIKeyLTUZFHCIPXIHTG-UHFFFAOYSA-N
XLogP4.23
TPSA142.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.60
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 67100581) is tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is Cn1cnc2c(C#N)nc(-c3ccc(OCCN4C(=O)NC5(CCN(C(=O)OC(C)(C)C)CC5)C4=O)c(C(F)(F)F)c3)cc21.
What is the InChIKey of tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is LTUZFHCIPXIHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O5/c1-27(2,3)44-26(42)38-9-7-28(8-10-38)24(40)39(25(41)36-28)11-12-43-22-6-5-17(13-18(22)29(30,31)32)19-14-21-23(20(15-33)35-19)34-16-37(21)4/h5-6,13-14,16H,7-12H2,1-4H3,(H,36,41).
What are the key properties of tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 613.60 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 67100581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).