N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C27H29F3N6O3 — CID 171608728

IUPACN-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1C(=O)NC(C#N)c1cnc2ccccn12
InChIInChI=1S/C27H29F3N6O3/c1-26(2,3)22(34-25(39)27(28,29)30)24(38)36-13-16-14-7-8-15(10-14)20(16)21(36)23(37)33-17(11-31)18-12-32-19-6-4-5-9-35(18)19/h4-9,12,14-17,20-22H,10,13H2,1-3H3,(H,33,37)(H,34,39)/t14?,15?,16?,17?,20?,21?,22-/m1/s1
InChIKeySDBOPVRRFQPOJG-CXSXFMFUSA-N
MW542.56 g/mol
LogP2.76
Rot. Bonds5

About N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 171608728) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound NameN-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID171608728
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC NameN-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1C(=O)NC(C#N)c1cnc2ccccn12
InChIInChI=1S/C27H29F3N6O3/c1-26(2,3)22(34-25(39)27(28,29)30)24(38)36-13-16-14-7-8-15(10-14)20(16)21(36)23(37)33-17(11-31)18-12-32-19-6-4-5-9-35(18)19/h4-9,12,14-17,20-22H,10,13H2,1-3H3,(H,33,37)(H,34,39)/t14?,15?,16?,17?,20?,21?,22-/m1/s1
InChIKeySDBOPVRRFQPOJG-CXSXFMFUSA-N
XLogP2.76
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 171608728) is N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.
What is the SMILES notation for N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2C3C=CC(C3)C2C1C(=O)NC(C#N)c1cnc2ccccn12.
What is the InChIKey of N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is SDBOPVRRFQPOJG-CXSXFMFUSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c1-26(2,3)22(34-25(39)27(28,29)30)24(38)36-13-16-14-7-8-15(10-14)20(16)21(36)23(37)33-17(11-31)18-12-32-19-6-4-5-9-35(18)19/h4-9,12,14-17,20-22H,10,13H2,1-3H3,(H,33,37)(H,34,39)/t14?,15?,16?,17?,20?,21?,22-/m1/s1.
What are the key properties of N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(imidazo[1,2-a]pyridin-3-yl)methyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 171608728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).