tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C27H31F3N6O3 — CID 90131701

IUPACtert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3ncccc3n1CCCC(F)(F)F)c1cnccc12
InChIInChI=1S/C27H31F3N6O3/c1-25(2,3)39-24(38)34-14-9-26(10-15-34)18-7-12-31-16-20(18)36(23(26)37)17-21-33-22-19(6-4-11-32-22)35(21)13-5-8-27(28,29)30/h4,6-7,11-12,16H,5,8-10,13-15,17H2,1-3H3
InChIKeyKEFIHBVHPYYBAK-UHFFFAOYSA-N
MW544.58 g/mol
LogP4.98
Rot. Bonds5

About tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 90131701) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
PubChem CID90131701
Molecular FormulaC27H31F3N6O3
Molecular Weight544.58 g/mol
Exact Mass544.24
IUPAC Nametert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3ncccc3n1CCCC(F)(F)F)c1cnccc12
InChIInChI=1S/C27H31F3N6O3/c1-25(2,3)39-24(38)34-14-9-26(10-15-34)18-7-12-31-16-20(18)36(23(26)37)17-21-33-22-19(6-4-11-32-22)35(21)13-5-8-27(28,29)30/h4,6-7,11-12,16H,5,8-10,13-15,17H2,1-3H3
InChIKeyKEFIHBVHPYYBAK-UHFFFAOYSA-N
XLogP4.98
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The IUPAC name of tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (CID 90131701) is tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.
What is the SMILES notation for tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The canonical SMILES for tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3ncccc3n1CCCC(F)(F)F)c1cnccc12.
What is the InChIKey of tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The InChIKey is KEFIHBVHPYYBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-25(2,3)39-24(38)34-14-9-26(10-15-34)18-7-12-31-16-20(18)36(23(26)37)17-21-33-22-19(6-4-11-32-22)35(21)13-5-8-27(28,29)30/h4,6-7,11-12,16H,5,8-10,13-15,17H2,1-3H3.
What are the key properties of tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 544.58 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2'-oxo-1'-[[1-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridin-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 90131701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).