4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine

C24H22F2N4O — CID 135436688

IUPAC4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine
SMILESCN(C)C1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1
InChIInChI=1S/C24H22F2N4O/c1-30(2)16-8-6-14(7-9-16)15-10-18-19(12-28-24(18)27-11-15)23-20(13-29-31-23)17-4-3-5-21(25)22(17)26/h3-6,10-13,16H,7-9H2,1-2H3,(H,27,28)
InChIKeyVAHQVRWDCQZHEF-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.66
Rot. Bonds4

About 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine

4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine (PubChem CID 135436688) has the molecular formula C24H22F2N4O and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine
PubChem CID135436688
Molecular FormulaC24H22F2N4O
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine
SMILESCN(C)C1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1
InChIInChI=1S/C24H22F2N4O/c1-30(2)16-8-6-14(7-9-16)15-10-18-19(12-28-24(18)27-11-15)23-20(13-29-31-23)17-4-3-5-21(25)22(17)26/h3-6,10-13,16H,7-9H2,1-2H3,(H,27,28)
InChIKeyVAHQVRWDCQZHEF-UHFFFAOYSA-N
XLogP5.66
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine?
The IUPAC name of 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine (CID 135436688) is 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine.
What is the SMILES notation for 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine?
The canonical SMILES for 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine is CN(C)C1CC=C(c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.
What is the InChIKey of 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine?
The InChIKey is VAHQVRWDCQZHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O/c1-30(2)16-8-6-14(7-9-16)15-10-18-19(12-28-24(18)27-11-15)23-20(13-29-31-23)17-4-3-5-21(25)22(17)26/h3-6,10-13,16H,7-9H2,1-2H3,(H,27,28).
What are the key properties of 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine?
4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine has a molecular weight of 420.46 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylcyclohex-3-en-1-amine is sourced from PubChem (CID 135436688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).