3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide

C30H28F2N4O — CID 69064146

IUPAC3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)NC(C)(C)C)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C30H28F2N4O/c1-18-16-19(2)34-29-27(18)24(17-33)25(14-15-26(37)35-30(3,4)5)36(29)28(20-6-10-22(31)11-7-20)21-8-12-23(32)13-9-21/h6-16,28H,1-5H3,(H,35,37)
InChIKeyVVVXVHVHPGPZGG-UHFFFAOYSA-N
MW498.58 g/mol
LogP6.37
Rot. Bonds5

About 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide

3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide (PubChem CID 69064146) has the molecular formula C30H28F2N4O and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide.

Molecular Properties

Compound Name3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide
PubChem CID69064146
Molecular FormulaC30H28F2N4O
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide
SMILESCc1cc(C)c2c(C#N)c(C=CC(=O)NC(C)(C)C)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1
InChIInChI=1S/C30H28F2N4O/c1-18-16-19(2)34-29-27(18)24(17-33)25(14-15-26(37)35-30(3,4)5)36(29)28(20-6-10-22(31)11-7-20)21-8-12-23(32)13-9-21/h6-16,28H,1-5H3,(H,35,37)
InChIKeyVVVXVHVHPGPZGG-UHFFFAOYSA-N
XLogP6.37
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
CID 69057600
1-[(4-fluorophenyl)-phenylmethyl]-2-formyl-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile
CID 86760953
3-[3-cyano-4,6-dimethyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolo[2,3-b]pyridin-2-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 69057972
(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
ethyl (E)-3-(1-benzyl-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl)prop-2-enoate
CID 149163369
3-[3-cyano-4,6-dimethyl-1-(2-phenoxyethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-pyridin-3-ylprop-2-enamide
CID 69056911
N-tert-butyl-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]propanamide
CID 115626557
3-[3-cyano-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridin-2-yl]prop-2-enoic acid
CID 69059950
N-[1-(4-fluorophenyl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16621030
N-tert-butyl-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)amino]acetamide
CID 78911718
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone
CID 42691706
2-(4-fluoroanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 706821

Frequently Asked Questions

What is the IUPAC name of 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide?
The IUPAC name of 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide (CID 69064146) is 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide.
What is the SMILES notation for 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide?
The canonical SMILES for 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide is Cc1cc(C)c2c(C#N)c(C=CC(=O)NC(C)(C)C)n(C(c3ccc(F)cc3)c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide?
The InChIKey is VVVXVHVHPGPZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O/c1-18-16-19(2)34-29-27(18)24(17-33)25(14-15-26(37)35-30(3,4)5)36(29)28(20-6-10-22(31)11-7-20)21-8-12-23(32)13-9-21/h6-16,28H,1-5H3,(H,35,37).
What are the key properties of 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide?
3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide has a molecular weight of 498.58 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[bis(4-fluorophenyl)methyl]-3-cyano-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]-N-tert-butylprop-2-enamide is sourced from PubChem (CID 69064146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).