2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide

C27H29F3N6O2 — CID 91041042

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide
SMILESCC(C(=O)NCCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)N1CC2CCC1C2
InChIInChI=1S/C27H29F3N6O2/c1-16(36-14-17-4-6-19(36)10-17)26(37)32-8-3-9-38-24-7-5-18(11-20(24)27(28,29)30)21-12-23-25(22(13-31)34-21)33-15-35(23)2/h5,7,11-12,15-17,19H,3-4,6,8-10,14H2,1-2H3,(H,32,37)
InChIKeyMVOVEDNLEXQSFI-UHFFFAOYSA-N
MW526.56 g/mol
LogP4.28
Rot. Bonds8

About 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide

2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide (PubChem CID 91041042) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide
PubChem CID91041042
Molecular FormulaC27H29F3N6O2
Molecular Weight526.56 g/mol
Exact Mass526.23
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide
SMILESCC(C(=O)NCCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)N1CC2CCC1C2
InChIInChI=1S/C27H29F3N6O2/c1-16(36-14-17-4-6-19(36)10-17)26(37)32-8-3-9-38-24-7-5-18(11-20(24)27(28,29)30)21-12-23-25(22(13-31)34-21)33-15-35(23)2/h5,7,11-12,15-17,19H,3-4,6,8-10,14H2,1-2H3,(H,32,37)
InChIKeyMVOVEDNLEXQSFI-UHFFFAOYSA-N
XLogP4.28
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide (CID 91041042) is 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide is CC(C(=O)NCCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F)N1CC2CCC1C2.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide?
The InChIKey is MVOVEDNLEXQSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c1-16(36-14-17-4-6-19(36)10-17)26(37)32-8-3-9-38-24-7-5-18(11-20(24)27(28,29)30)21-12-23-25(22(13-31)34-21)33-15-35(23)2/h5,7,11-12,15-17,19H,3-4,6,8-10,14H2,1-2H3,(H,32,37).
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide?
2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide has a molecular weight of 526.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[3-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]propyl]propanamide is sourced from PubChem (CID 91041042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).