4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole

C27H25F2N5O — CID 136640626

IUPAC4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5oncc5C5CC=CC(F)=C5F)c4c3)cc2)CC1
InChIInChI=1S/C27H25F2N5O/c1-33-9-11-34(12-10-33)19-7-5-17(6-8-19)18-13-21-22(15-31-27(21)30-14-18)26-23(16-32-35-26)20-3-2-4-24(28)25(20)29/h2,4-8,13-16,20H,3,9-12H2,1H3,(H,30,31)
InChIKeyFJCKJGTWYBYXSF-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.83
Rot. Bonds4

About 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole

4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (PubChem CID 136640626) has the molecular formula C27H25F2N5O and a molecular weight of 473.53 g/mol. Its IUPAC name is 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
PubChem CID136640626
Molecular FormulaC27H25F2N5O
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
SMILESCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5oncc5C5CC=CC(F)=C5F)c4c3)cc2)CC1
InChIInChI=1S/C27H25F2N5O/c1-33-9-11-34(12-10-33)19-7-5-17(6-8-19)18-13-21-22(15-31-27(21)30-14-18)26-23(16-32-35-26)20-3-2-4-24(28)25(20)29/h2,4-8,13-16,20H,3,9-12H2,1H3,(H,30,31)
InChIKeyFJCKJGTWYBYXSF-UHFFFAOYSA-N
XLogP5.83
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole 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-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 135566739
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
6-(Isoxazol-4-yl)-3-(4-piperidin-1-ylmethylphenyl)-9H-dipyrido[2,3-b;4',3'-d]pyrrole
CID 44545550
N-isopropyl-2-(4-(3,5-dimethylisoxazol-4-yl)phenyl)imidazo[1,2-a]pyrazin-3-amine
CID 117834061
N-cyclohexyl-2-[4-(3,5-dimethyl-4-isoxazolyl)phenyl]-imidazo[1,2-a]pyridin-3-amine
CID 117834606
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-N-hydroxyheptanamide
CID 168275989
2-[4-(3,5-Dimethyl-4-isoxazolyl)phenyl]-imidazo[1,2-a]pyridin-3-amine
CID 117834619
N-butyl-2-[4-(3,5-dimethyl-4-isoxazolyl)phenyl]-imidazo[1,2-a]pyrazin-3-amine
CID 117834640
N-tert-butyl-2-(5-(3,5-dimethylisoxazol-4-yl)pyridin-2-yl)imidazo[1,2-a]pyrazin-3-amine
CID 117841252
2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-N-[(1S)-1-phenylethyl]imidazo[1,2-a]pyrazin-3-amine
CID 117841269
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267508

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The IUPAC name of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole (CID 136640626) is 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole.
What is the SMILES notation for 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The canonical SMILES for 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is CN1CCN(c2ccc(-c3cnc4[nH]cc(-c5oncc5C5CC=CC(F)=C5F)c4c3)cc2)CC1.
What is the InChIKey of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
The InChIKey is FJCKJGTWYBYXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O/c1-33-9-11-34(12-10-33)19-7-5-17(6-8-19)18-13-21-22(15-31-27(21)30-14-18)26-23(16-32-35-26)20-3-2-4-24(28)25(20)29/h2,4-8,13-16,20H,3,9-12H2,1H3,(H,30,31).
What are the key properties of 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole?
4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole has a molecular weight of 473.53 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorocyclohexa-2,4-dien-1-yl)-5-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole is sourced from PubChem (CID 136640626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).