5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

C30H26Cl2F3N7O4S — CID 164546346

About 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (PubChem CID 164546346) has the molecular formula C30H26Cl2F3N7O4S and a molecular weight of 708.55 g/mol. Its IUPAC name is 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
• PubChem CID: 164546346
• Molecular Formula: C30H26Cl2F3N7O4S
• Molecular Weight: 708.55 g/mol
• Exact Mass: 707.11
• IUPAC Name: 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile
• SMILES: COC1C(c2cc(C#N)nn2-c2cc(Cl)ccc2C(F)(F)F)OC2COC(c3ccccc3)OC2C1N(N)/C=C(\N)c1nc(Cl)cs1
• InChI: InChI=1S/C30H26Cl2F3N7O4S/c1-43-27-24(41(38)12-19(37)28-39-23(32)14-47-28)26-22(13-44-29(46-26)15-5-3-2-4-6-15)45-25(27)21-10-17(11-36)40-42(21)20-9-16(31)7-8-18(20)30(33,34)35/h2-10,12,14,22,24-27,29H,13,37-38H2,1H3/b19-12-
• InChIKey: ZYDKZCADWNAYET-UNOMPAQXSA-N
• XLogP: 5.60
• TPSA: 146.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?

The IUPAC name of 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile (CID 164546346) is 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile.

What is the SMILES notation for 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?

The canonical SMILES for 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is COC1C(c2cc(C#N)nn2-c2cc(Cl)ccc2C(F)(F)F)OC2COC(c3ccccc3)OC2C1N(N)/C=C(\N)c1nc(Cl)cs1.

What is the InChIKey of 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?

The InChIKey is ZYDKZCADWNAYET-UNOMPAQXSA-N. The full InChI is InChI=1S/C30H26Cl2F3N7O4S/c1-43-27-24(41(38)12-19(37)28-39-23(32)14-47-28)26-22(13-44-29(46-26)15-5-3-2-4-6-15)45-25(27)21-10-17(11-36)40-42(21)20-9-16(31)7-8-18(20)30(33,34)35/h2-10,12,14,22,24-27,29H,13,37-38H2,1H3/b19-12-.

What are the key properties of 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile?

5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile has a molecular weight of 708.55 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[amino-[(Z)-2-amino-2-(4-chloro-1,3-thiazol-2-yl)ethenyl]amino]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 164546346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).