7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine

C21H19BrF3N5 — CID 123962738

IUPAC7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine
SMILES[C-]#[N+]c1nc(N[C@H](C)C2CCC2)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)c1Br
InChIInChI=1S/C21H19BrF3N5/c1-12(14-4-3-5-14)28-20-18-17(16(22)19(26-2)29-20)27-11-30(18)10-13-6-8-15(9-7-13)21(23,24)25/h6-9,11-12,14H,3-5,10H2,1H3,(H,28,29)/t12-/m1/s1
InChIKeyVDPGDVIEDCYRPP-GFCCVEGCSA-N
MW478.32 g/mol
LogP6.41
Rot. Bonds5

About 7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine

7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine (PubChem CID 123962738) has the molecular formula C21H19BrF3N5 and a molecular weight of 478.32 g/mol. Its IUPAC name is 7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound Name7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine
PubChem CID123962738
Molecular FormulaC21H19BrF3N5
Molecular Weight478.32 g/mol
Exact Mass477.08
IUPAC Name7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine
SMILES[C-]#[N+]c1nc(N[C@H](C)C2CCC2)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)c1Br
InChIInChI=1S/C21H19BrF3N5/c1-12(14-4-3-5-14)28-20-18-17(16(22)19(26-2)29-20)27-11-30(18)10-13-6-8-15(9-7-13)21(23,24)25/h6-9,11-12,14H,3-5,10H2,1H3,(H,28,29)/t12-/m1/s1
InChIKeyVDPGDVIEDCYRPP-GFCCVEGCSA-N
XLogP6.41
TPSA47.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.32
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1R)-1-cyclobutylethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 118558594
2-chloro-N-[1-(3-methylcyclobutyl)ethyl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 90318654
methyl 6-(1-cyclobutylethylamino)-8-(methylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylate
CID 90318215
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318015
2-chloro-7-[(4-chlorophenyl)methyl]-N-(1-cyclopropylethyl)purin-6-amine
CID 154076062
8-(4-bromo-2-methylphenyl)-6-(1-cyclobutylethylamino)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 90318163
6-[[(1R)-1-cyclobutylethyl]amino]-8-[[(2S)-1-hydroxypropan-2-yl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318478
6-(1-cyclobutylethylamino)-8-(cyclohexen-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90318511
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558695
8-(4-chloro-2-pyridinyl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
CID 118558843
6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-methylimidazol-2-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90319378
6-[[(1R)-1-cyclobutylethyl]amino]-8-pyridin-2-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325153

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine?
The IUPAC name of 7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine (CID 123962738) is 7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine.
What is the SMILES notation for 7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine?
The canonical SMILES for 7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine is [C-]#[N+]c1nc(N[C@H](C)C2CCC2)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)c1Br.
What is the InChIKey of 7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine?
The InChIKey is VDPGDVIEDCYRPP-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19BrF3N5/c1-12(14-4-3-5-14)28-20-18-17(16(22)19(26-2)29-20)27-11-30(18)10-13-6-8-15(9-7-13)21(23,24)25/h6-9,11-12,14H,3-5,10H2,1H3,(H,28,29)/t12-/m1/s1.
What are the key properties of 7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine?
7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine has a molecular weight of 478.32 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(1R)-1-cyclobutylethyl]-6-isocyano-3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 123962738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).