tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate

C27H29F4N5O3 — CID 59410680

IUPACtert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCC4(F)CCN(C(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H29F4N5O3/c1-25(2,3)39-24(37)36-10-7-26(28,8-11-36)9-12-38-22-6-5-17(13-18(22)27(29,30)31)19-14-21-23(20(15-32)34-19)33-16-35(21)4/h5-6,13-14,16H,7-12H2,1-4H3
InChIKeyCARIOPGXGNTZSX-UHFFFAOYSA-N
MW547.55 g/mol
LogP6.03
Rot. Bonds5

About tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 59410680) has the molecular formula C27H29F4N5O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate
PubChem CID59410680
Molecular FormulaC27H29F4N5O3
Molecular Weight547.55 g/mol
Exact Mass547.22
IUPAC Nametert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCC4(F)CCN(C(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C27H29F4N5O3/c1-25(2,3)39-24(37)36-10-7-26(28,8-11-36)9-12-38-22-6-5-17(13-18(22)27(29,30)31)19-14-21-23(20(15-32)34-19)33-16-35(21)4/h5-6,13-14,16H,7-12H2,1-4H3
InChIKeyCARIOPGXGNTZSX-UHFFFAOYSA-N
XLogP6.03
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate (CID 59410680) is tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate is Cn1cnc2c(C#N)nc(-c3ccc(OCCC4(F)CCN(C(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is CARIOPGXGNTZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O3/c1-25(2,3)39-24(37)36-10-7-26(28,8-11-36)9-12-38-22-6-5-17(13-18(22)27(29,30)31)19-14-21-23(20(15-32)34-19)33-16-35(21)4/h5-6,13-14,16H,7-12H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 547.55 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 59410680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).