N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide

C20H22F3N5O2 — CID 22729608

IUPACN-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide
SMILESCc1nc(N)c2nc(C)n(CCCNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1C
InChIInChI=1S/C20H22F3N5O2/c1-11-12(2)26-18(24)16-17(11)28(13(3)27-16)10-4-9-25-19(29)14-5-7-15(8-6-14)30-20(21,22)23/h5-8H,4,9-10H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyYKUOBSKBXXEFDW-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.66
Rot. Bonds6

About N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide

N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide (PubChem CID 22729608) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide
PubChem CID22729608
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC NameN-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide
SMILESCc1nc(N)c2nc(C)n(CCCNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1C
InChIInChI=1S/C20H22F3N5O2/c1-11-12(2)26-18(24)16-17(11)28(13(3)27-16)10-4-9-25-19(29)14-5-7-15(8-6-14)30-20(21,22)23/h5-8H,4,9-10H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyYKUOBSKBXXEFDW-UHFFFAOYSA-N
XLogP3.66
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide (CID 22729608) is N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide is Cc1nc(N)c2nc(C)n(CCCNC(=O)c3ccc(OC(F)(F)F)cc3)c2c1C.
What is the InChIKey of N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is YKUOBSKBXXEFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-11-12(2)26-18(24)16-17(11)28(13(3)27-16)10-4-9-25-19(29)14-5-7-15(8-6-14)30-20(21,22)23/h5-8H,4,9-10H2,1-3H3,(H2,24,26)(H,25,29).
What are the key properties of N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide?
N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 421.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 22729608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).