N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen

C30H31F2N3O — CID 156643837

IUPACN-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen
SMILESCC/C=C/C=C\c1c(C)cc(C#Cc2c(C)ccc3c(Nc4cccc(C(C)(F)F)c4)noc23)n1C.[H][H]
InChIInChI=1S/C30H29F2N3O.H2/c1-6-7-8-9-13-27-21(3)18-24(35(27)5)15-17-25-20(2)14-16-26-28(25)36-34-29(26)33-23-12-10-11-22(19-23)30(4,31)32;/h7-14,16,18-19H,6H2,1-5H3,(H,33,34);1H/b8-7+,13-9-;
InChIKeyDNNLVCNTBXOTAR-NIHWTHLUSA-N
MW487.59 g/mol
LogP8.26
Rot. Bonds6

About N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen

N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen (PubChem CID 156643837) has the molecular formula C30H31F2N3O and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen
PubChem CID156643837
Molecular FormulaC30H31F2N3O
Molecular Weight487.59 g/mol
Exact Mass487.24
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen
SMILESCC/C=C/C=C\c1c(C)cc(C#Cc2c(C)ccc3c(Nc4cccc(C(C)(F)F)c4)noc23)n1C.[H][H]
InChIInChI=1S/C30H29F2N3O.H2/c1-6-7-8-9-13-27-21(3)18-24(35(27)5)15-17-25-20(2)14-16-26-28(25)36-34-29(26)33-23-12-10-11-22(19-23)30(4,31)32;/h7-14,16,18-19H,6H2,1-5H3,(H,33,34);1H/b8-7+,13-9-;
InChIKeyDNNLVCNTBXOTAR-NIHWTHLUSA-N
XLogP8.26
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 177375425
7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146484443
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine
CID 146522930
6-tert-butyl-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146522851
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methoxy-N-[3-(trichloromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146523781
7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine
CID 89459643
N-[3-[(cyclopropylamino)methyl]-5-(trifluoromethyl)phenyl]-7-iodo-6-methyl-1,2-benzoxazol-3-amine
CID 146484447
7-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 44626307
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3,6-dimethyl-1,2-benzoxazole
CID 157216730
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055
1-methyl-N-[3-(trifluoromethyl)phenyl]pyrazol-4-amine
CID 159276710
N-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[4,5-b]pyridin-3-amine
CID 53375004

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen (CID 156643837) is N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen is CC/C=C/C=C\c1c(C)cc(C#Cc2c(C)ccc3c(Nc4cccc(C(C)(F)F)c4)noc23)n1C.[H][H].
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen?
The InChIKey is DNNLVCNTBXOTAR-NIHWTHLUSA-N. The full InChI is InChI=1S/C30H29F2N3O.H2/c1-6-7-8-9-13-27-21(3)18-24(35(27)5)15-17-25-20(2)14-16-26-28(25)36-34-29(26)33-23-12-10-11-22(19-23)30(4,31)32;/h7-14,16,18-19H,6H2,1-5H3,(H,33,34);1H/b8-7+,13-9-;.
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen?
N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen has a molecular weight of 487.59 g/mol, XLogP of 8.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-7-[2-[5-[(1Z,3E)-hexa-1,3-dienyl]-1,4-dimethylpyrrol-2-yl]ethynyl]-6-methyl-1,2-benzoxazol-3-amine;molecular hydrogen is sourced from PubChem (CID 156643837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).