acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate

C33H39ClF3N6O5PS — CID 143327435

About acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate

acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate (PubChem CID 143327435) has the molecular formula C33H39ClF3N6O5PS and a molecular weight of 755.20 g/mol. Its IUPAC name is acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 143327435
• Molecular Formula: C33H39ClF3N6O5PS
• Molecular Weight: 755.20 g/mol
• Exact Mass: 754.21
• IUPAC Name: acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate
• SMILES: C#C.C/C=C\C(=C(/C)COC(=O)C1(NP(OCC2CC(C)C(n3ccc4c(NNSC)ncnc43)O2)Oc2ccc(Cl)cc2)CC1)C(F)(F)F
• InChI: InChI=1S/C31H37ClF3N6O5PS.C2H2/c1-5-6-25(31(33,34)35)20(3)16-43-29(42)30(12-13-30)39-47(46-22-9-7-21(32)8-10-22)44-17-23-15-19(2)28(45-23)41-14-11-24-26(38-40-48-4)36-18-37-27(24)41;1-2/h5-11,14,18-19,23,28,39-40H,12-13,15-17H2,1-4H3,(H,36,37,38);1-2H/b6-5-,25-20-
• InChIKey: XXUCOHCZFNEJEO-WNGGFYPASA-N
• XLogP: 7.89
• TPSA: 120.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.20
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate (CID 143327435) is acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate is C#C.C/C=C\C(=C(/C)COC(=O)C1(NP(OCC2CC(C)C(n3ccc4c(NNSC)ncnc43)O2)Oc2ccc(Cl)cc2)CC1)C(F)(F)F.

What is the InChIKey of acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate?

The InChIKey is XXUCOHCZFNEJEO-WNGGFYPASA-N. The full InChI is InChI=1S/C31H37ClF3N6O5PS.C2H2/c1-5-6-25(31(33,34)35)20(3)16-43-29(42)30(12-13-30)39-47(46-22-9-7-21(32)8-10-22)44-17-23-15-19(2)28(45-23)41-14-11-24-26(38-40-48-4)36-18-37-27(24)41;1-2/h5-11,14,18-19,23,28,39-40H,12-13,15-17H2,1-4H3,(H,36,37,38);1-2H/b6-5-,25-20-;.

What are the key properties of acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate?

acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate has a molecular weight of 755.20 g/mol, XLogP of 7.89, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;[(2Z,4Z)-2-methyl-3-(trifluoromethyl)hexa-2,4-dienyl] 1-[[(4-chlorophenoxy)-[[4-methyl-5-[4-(2-methylsulfanylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy]phosphanyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 143327435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).