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

C20H22F3N5O — CID 22729640

IUPACN-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-3-(trifluoromethyl)benzamide
SMILESCc1nc(N)c2nc(C)n(CCCNC(=O)c3cccc(C(F)(F)F)c3)c2c1C
InChIInChI=1S/C20H22F3N5O/c1-11-12(2)26-18(24)16-17(11)28(13(3)27-16)9-5-8-25-19(29)14-6-4-7-15(10-14)20(21,22)23/h4,6-7,10H,5,8-9H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyNGMRFHIGAPKMMV-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.78
Rot. Bonds5

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

N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-3-(trifluoromethyl)benzamide (PubChem CID 22729640) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-3-(trifluoromethyl)benzamide
PubChem CID22729640
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC NameN-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-3-(trifluoromethyl)benzamide
SMILESCc1nc(N)c2nc(C)n(CCCNC(=O)c3cccc(C(F)(F)F)c3)c2c1C
InChIInChI=1S/C20H22F3N5O/c1-11-12(2)26-18(24)16-17(11)28(13(3)27-16)9-5-8-25-19(29)14-6-4-7-15(10-14)20(21,22)23/h4,6-7,10H,5,8-9H2,1-3H3,(H2,24,26)(H,25,29)
InChIKeyNGMRFHIGAPKMMV-UHFFFAOYSA-N
XLogP3.78
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-3-(trifluoromethyl)benzamide (CID 22729640) is N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-3-(trifluoromethyl)benzamide is Cc1nc(N)c2nc(C)n(CCCNC(=O)c3cccc(C(F)(F)F)c3)c2c1C.
What is the InChIKey of N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NGMRFHIGAPKMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-11-12(2)26-18(24)16-17(11)28(13(3)27-16)9-5-8-25-19(29)14-6-4-7-15(10-14)20(21,22)23/h4,6-7,10H,5,8-9H2,1-3H3,(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]-3-(trifluoromethyl)benzamide?
N-[3-(4-amino-2,6,7-trimethylimidazo[4,5-c]pyridin-1-yl)propyl]-3-(trifluoromethyl)benzamide has a molecular weight of 405.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 22729640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).