N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine

C24H19F2N5O3 — CID 68943014

IUPACN-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(CNc2ncccc2-c2nnc(N(C3=CC=CCC3)C3=COC=CO3)o2)cc1F
InChIInChI=1S/C24H19F2N5O3/c25-19-9-8-16(13-20(19)26)14-28-22-18(7-4-10-27-22)23-29-30-24(34-23)31(17-5-2-1-3-6-17)21-15-32-11-12-33-21/h1-2,4-5,7-13,15H,3,6,14H2,(H,27,28)
InChIKeyYWDPKHQFMIQVHK-UHFFFAOYSA-N
MW463.44 g/mol
LogP5.38
Rot. Bonds7

About N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine

N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 68943014) has the molecular formula C24H19F2N5O3 and a molecular weight of 463.44 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine
PubChem CID68943014
Molecular FormulaC24H19F2N5O3
Molecular Weight463.44 g/mol
Exact Mass463.15
IUPAC NameN-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(CNc2ncccc2-c2nnc(N(C3=CC=CCC3)C3=COC=CO3)o2)cc1F
InChIInChI=1S/C24H19F2N5O3/c25-19-9-8-16(13-20(19)26)14-28-22-18(7-4-10-27-22)23-29-30-24(34-23)31(17-5-2-1-3-6-17)21-15-32-11-12-33-21/h1-2,4-5,7-13,15H,3,6,14H2,(H,27,28)
InChIKeyYWDPKHQFMIQVHK-UHFFFAOYSA-N
XLogP5.38
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine with MolForge

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Related Compounds

5-{4-[2-(pyridin-4-yl)ethyl]pyridin-3-yl}-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 23644860
5-{4-[2-(pyridin-4-yl)ethyl]pyridin-3-yl}-N-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 23644885
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-[2-methyl-1-(5-pyridin-3-yl-[1,3,4]oxadiazole-2-carbonyl)-propyl]-acetamide
CID 10767409
3-(4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
CID 136241425
1,3,4-Oxadiazol-2-amine, N-phenyl-5-(3-pyridinyl)-
CID 3041662
1-Phenyl-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)urea
CID 155547749
2-(2,4-Difluorophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162657748
2-(4-Fluorophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162659720
4-[[5-[5-[[(2R)-2-fluoro-3-hydroxypropyl]amino]-1,3,4-oxadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]amino]benzonitrile
CID 71668021
US11390631, Example 53
CID 134461159
US11390631, Example 357
CID 134461675
5-{2-[2-(3,4-difluorophenyl)ethyl]pyridin-3-yl}-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 23644865

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine (CID 68943014) is N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine is Fc1ccc(CNc2ncccc2-c2nnc(N(C3=CC=CCC3)C3=COC=CO3)o2)cc1F.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is YWDPKHQFMIQVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O3/c25-19-9-8-16(13-20(19)26)14-28-22-18(7-4-10-27-22)23-29-30-24(34-23)31(17-5-2-1-3-6-17)21-15-32-11-12-33-21/h1-2,4-5,7-13,15H,3,6,14H2,(H,27,28).
What are the key properties of N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine?
N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 463.44 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-N-(1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 68943014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).