N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane

C36H49F2N8O6PS — CID 164917626

About N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane

N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane (PubChem CID 164917626) has the molecular formula C36H49F2N8O6PS and a molecular weight of 790.88 g/mol. Its IUPAC name is N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane.

Molecular Properties

• Compound Name: N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane
• PubChem CID: 164917626
• Molecular Formula: C36H49F2N8O6PS
• Molecular Weight: 790.88 g/mol
• Exact Mass: 790.32
• IUPAC Name: N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane
• SMILES: CCC(C)C.CCO.N/C(=C(\C=N\C1CCCCC1)NC(=O)c1csc(-c2cnn(COP(N)Oc3ccccc3)c2)n1)c1nc(F)ccc1F.O=CO
• InChI: InChI=1S/C28H29F2N8O3PS.C5H12.C2H6O.CH2O2/c29-21-11-12-24(30)37-26(21)25(31)22(14-33-19-7-3-1-4-8-19)35-27(39)23-16-43-28(36-23)18-13-34-38(15-18)17-40-42(32)41-20-9-5-2-6-10-20;1-4-5(2)3;1-2-3;2-1-3/h2,5-6,9-16,19H,1,3-4,7-8,17,31-32H2,(H,35,39);5H,4H2,1-3H3;3H,2H2,1H3;1H,(H,2,3)/b25-22+,33-14+
• InChIKey: JRXHUNIRMQUVQU-PUOPFVNTSA-N
• XLogP: 7.13
• TPSA: 213.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.88
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane?

The IUPAC name of N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane (CID 164917626) is N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane.

What is the SMILES notation for N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane?

The canonical SMILES for N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane is CCC(C)C.CCO.N/C(=C(\C=N\C1CCCCC1)NC(=O)c1csc(-c2cnn(COP(N)Oc3ccccc3)c2)n1)c1nc(F)ccc1F.O=CO.

What is the InChIKey of N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane?

The InChIKey is JRXHUNIRMQUVQU-PUOPFVNTSA-N. The full InChI is InChI=1S/C28H29F2N8O3PS.C5H12.C2H6O.CH2O2/c29-21-11-12-24(30)37-26(21)25(31)22(14-33-19-7-3-1-4-8-19)35-27(39)23-16-43-28(36-23)18-13-34-38(15-18)17-40-42(32)41-20-9-5-2-6-10-20;1-4-5(2)3;1-2-3;2-1-3/h2,5-6,9-16,19H,1,3-4,7-8,17,31-32H2,(H,35,39);5H,4H2,1-3H3;3H,2H2,1H3;1H,(H,2,3)/b25-22+,33-14+;;;.

What are the key properties of N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane?

N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane has a molecular weight of 790.88 g/mol, XLogP of 7.13, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-amino-3-cyclohexylimino-1-(3,6-difluoro-2-pyridinyl)prop-1-en-2-yl]-2-[1-[[amino(phenoxy)phosphanyl]oxymethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide;ethanol;formic acid;2-methylbutane is sourced from PubChem (CID 164917626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).