ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine

C28H29F4N9O — CID 171803874

About ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine

ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine (PubChem CID 171803874) has the molecular formula C28H29F4N9O and a molecular weight of 583.59 g/mol. Its IUPAC name is ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine.

Molecular Properties

• Compound Name: ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine
• PubChem CID: 171803874
• Molecular Formula: C28H29F4N9O
• Molecular Weight: 583.59 g/mol
• Exact Mass: 583.24
• IUPAC Name: ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine
• SMILES: CC.CNN.Cn1cc(-c2nc3nccc(-c4ccc(CNc5noc6ccc(C(F)(F)F)cc56)c(F)c4)c3[nH]2)cn1
• InChI: InChI=1S/C25H17F4N7O.C2H6.CH6N2/c1-36-12-15(11-32-36)22-33-21-17(6-7-30-24(21)34-22)13-2-3-14(19(26)8-13)10-31-23-18-9-16(25(27,28)29)4-5-20(18)37-35-23;1-2;1-3-2/h2-9,11-12H,10H2,1H3,(H,31,35)(H,30,33,34);1-2H3;3H,2H2,1H3
• InChIKey: SEYFEPBOVPMCGV-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 135.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine?

The IUPAC name of ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine (CID 171803874) is ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine.

What is the SMILES notation for ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine?

The canonical SMILES for ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine is CC.CNN.Cn1cc(-c2nc3nccc(-c4ccc(CNc5noc6ccc(C(F)(F)F)cc56)c(F)c4)c3[nH]2)cn1.

What is the InChIKey of ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine?

The InChIKey is SEYFEPBOVPMCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N7O.C2H6.CH6N2/c1-36-12-15(11-32-36)22-33-21-17(6-7-30-24(21)34-22)13-2-3-14(19(26)8-13)10-31-23-18-9-16(25(27,28)29)4-5-20(18)37-35-23;1-2;1-3-2/h2-9,11-12H,10H2,1H3,(H,31,35)(H,30,33,34);1-2H3;3H,2H2,1H3.

What are the key properties of ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine?

ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine has a molecular weight of 583.59 g/mol, XLogP of 6.04, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine is sourced from PubChem (CID 171803874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).