tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane

About tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane

tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane (PubChem CID 145311445) has the molecular formula C27H38F3N5O5 and a molecular weight of 569.63 g/mol. Its IUPAC name is tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane.

Molecular Properties

Compound Name	tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane
PubChem CID	145311445
Molecular Formula	C27H38F3N5O5
Molecular Weight	569.63 g/mol
Exact Mass	569.28
IUPAC Name	tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane
SMILES	C.CCC.CCn1c(C(F)(F)F)cc2nc(-c3nc(NC(=O)OC(C)(C)C)ccc3C)n(C)c2c1=O.O=CC=O
InChI	InChI=1S/C21H24F3N5O3.C3H8.C2H2O2.CH4/c1-7-29-13(21(22,23)24)10-12-16(18(29)30)28(6)17(25-12)15-11(2)8-9-14(26-15)27-19(31)32-20(3,4)5;1-3-2;3-1-2-4;/h8-10H,7H2,1-6H3,(H,26,27,31);3H2,1-2H3;1-2H;1H4
InChIKey	PRYOGPIUJMCSRY-UHFFFAOYSA-N
XLogP	5.93
TPSA	125.18 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.63
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane?

The IUPAC name of tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane (CID 145311445) is tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane.

What is the SMILES notation for tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane?

The canonical SMILES for tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane is C.CCC.CCn1c(C(F)(F)F)cc2nc(-c3nc(NC(=O)OC(C)(C)C)ccc3C)n(C)c2c1=O.O=CC=O.

What is the InChIKey of tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane?

The InChIKey is PRYOGPIUJMCSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3.C3H8.C2H2O2.CH4/c1-7-29-13(21(22,23)24)10-12-16(18(29)30)28(6)17(25-12)15-11(2)8-9-14(26-15)27-19(31)32-20(3,4)5;1-3-2;3-1-2-4;/h8-10H,7H2,1-6H3,(H,26,27,31);3H2,1-2H3;1-2H;1H4.

What are the key properties of tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane?

tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane has a molecular weight of 569.63 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[5-ethyl-3-methyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-5-methyl-2-pyridinyl]carbamate;methane;oxaldehyde;propane is sourced from PubChem (CID 145311445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).