2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine

C24H21F2N5O — CID 163982908

IUPAC2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine
SMILESCN(C)c1ccnc(-c2cnc3[nH]cc(-c4oncc4C4=CC=CC(C)(F)C4F)c3c2)c1
InChIInChI=1S/C24H21F2N5O/c1-24(26)7-4-5-16(22(24)25)19-13-30-32-21(19)18-12-29-23-17(18)9-14(11-28-23)20-10-15(31(2)3)6-8-27-20/h4-13,22H,1-3H3,(H,28,29)
InChIKeySZYDGXUSRHWOLK-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.37
Rot. Bonds4

About 2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine

2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine (PubChem CID 163982908) has the molecular formula C24H21F2N5O and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine.

Molecular Properties

Compound Name2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine
PubChem CID163982908
Molecular FormulaC24H21F2N5O
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC Name2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine
SMILESCN(C)c1ccnc(-c2cnc3[nH]cc(-c4oncc4C4=CC=CC(C)(F)C4F)c3c2)c1
InChIInChI=1S/C24H21F2N5O/c1-24(26)7-4-5-16(22(24)25)19-13-30-32-21(19)18-12-29-23-17(18)9-14(11-28-23)20-10-15(31(2)3)6-8-27-20/h4-13,22H,1-3H3,(H,28,29)
InChIKeySZYDGXUSRHWOLK-UHFFFAOYSA-N
XLogP5.37
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine with MolForge

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Related Compounds

N-Tert-Butyl-2-[4-(3,5-Dimethyl-1,2-Oxazol-4-Yl)phenyl]imidazo[1,2-A]pyrazin-3-Amine
CID 86208116
1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methylisoxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 59729296
CID 139339317
CID 139339317
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
4-[3[(2-chloro-6-fluoro-phenyl)-methoxy-methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267709
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
N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyridin-3-amine
CID 117841261
N-tert-butyl-2-(4-(3,5-dimethylisoxazol-4-yl)phenyl)imidazo[1,2-a]pyrimidin-3-amine
CID 117841270
5-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine
CID 118060057

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine?
The IUPAC name of 2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine (CID 163982908) is 2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine.
What is the SMILES notation for 2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine?
The canonical SMILES for 2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine is CN(C)c1ccnc(-c2cnc3[nH]cc(-c4oncc4C4=CC=CC(C)(F)C4F)c3c2)c1.
What is the InChIKey of 2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine?
The InChIKey is SZYDGXUSRHWOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O/c1-24(26)7-4-5-16(22(24)25)19-13-30-32-21(19)18-12-29-23-17(18)9-14(11-28-23)20-10-15(31(2)3)6-8-27-20/h4-13,22H,1-3H3,(H,28,29).
What are the key properties of 2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine?
2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine has a molecular weight of 433.46 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 163982908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).