sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate

C100H119F9N19NaO14 — CID 160685616

About sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate

sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 160685616) has the molecular formula C100H119F9N19NaO14 and a molecular weight of 2005.14 g/mol. Its IUPAC name is sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 160685616
• Molecular Formula: C100H119F9N19NaO14
• Molecular Weight: 2005.14 g/mol
• Exact Mass: 2003.89
• IUPAC Name: sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
• SMILES: C=C/C=C/C1CCCC1.CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@@H](CC#N)C4CCCC4)c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@@H](CC=O)C4CCCC4)c3)cnnc21.CO.COC(c1cc(C)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1.O=C(O)c1ccc([N+](=O)[O-])cc1.[NH-]O.[Na+]
• InChI: InChI=1S/C23H28N6O2.C23H29N5O3.C22H20F9NO.C15H17N5O2.C9H14.C7H5NO4.CH4O.H2NO.Na/c1-23(2,3)22(30)31-15-28-11-9-18-19(13-25-27-21(18)28)17-12-26-29(14-17)20(8-10-24)16-6-4-5-7-16;1-23(2,3)22(30)31-15-27-10-8-18-19(13-24-26-21(18)27)17-12-25-28(14-17)20(9-11-29)16-6-4-5-7-16;1-12-6-13(8-15(7-12)20(23,24)25)19(33-2,18-4-3-5-32-18)14-9-16(21(26,27)28)11-17(10-14)22(29,30)31;1-15(2,3)14(21)22-9-20-5-4-11-12(8-18-19-13(11)20)10-6-16-17-7-10;1-2-3-6-9-7-4-5-8-9;9-7(10)5-1-3-6(4-2-5)8(11)12;2*1-2;/h9,11-14,16,20H,4-8,15H2,1-3H3;8,10-14,16,20H,4-7,9,15H2,1-3H3;6-11,18,32H,3-5H2,1-2H3;4-8H,9H2,1-3H3,(H,16,17);2-3,6,9H,1,4-5,7-8H2;1-4H,(H,9,10);2H,1H3;1-2H;/q;;;;;;;-1;+1/b;;;;6-3+;;;;/t2*20-;18-,19?;;;;;;/m000....../s1
• InChIKey: ROSLISNDXDZPNV-XVLNRUJVSA-N
• XLogP: 18.96
• TPSA: 442.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.14
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (CID 160685616) is sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is C=C/C=C/C1CCCC1.CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@@H](CC#N)C4CCCC4)c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@@H](CC=O)C4CCCC4)c3)cnnc21.CO.COC(c1cc(C)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCCN1.O=C(O)c1ccc([N+](=O)[O-])cc1.[NH-]O.[Na+].

What is the InChIKey of sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is ROSLISNDXDZPNV-XVLNRUJVSA-N. The full InChI is InChI=1S/C23H28N6O2.C23H29N5O3.C22H20F9NO.C15H17N5O2.C9H14.C7H5NO4.CH4O.H2NO.Na/c1-23(2,3)22(30)31-15-28-11-9-18-19(13-25-27-21(18)28)17-12-26-29(14-17)20(8-10-24)16-6-4-5-7-16;1-23(2,3)22(30)31-15-27-10-8-18-19(13-24-26-21(18)27)17-12-25-28(14-17)20(9-11-29)16-6-4-5-7-16;1-12-6-13(8-15(7-12)20(23,24)25)19(33-2,18-4-3-5-32-18)14-9-16(21(26,27)28)11-17(10-14)22(29,30)31;1-15(2,3)14(21)22-9-20-5-4-11-12(8-18-19-13(11)20)10-6-16-17-7-10;1-2-3-6-9-7-4-5-8-9;9-7(10)5-1-3-6(4-2-5)8(11)12;2*1-2;/h9,11-14,16,20H,4-8,15H2,1-3H3;8,10-14,16,20H,4-7,9,15H2,1-3H3;6-11,18,32H,3-5H2,1-2H3;4-8H,9H2,1-3H3,(H,16,17);2-3,6,9H,1,4-5,7-8H2;1-4H,(H,9,10);2H,1H3;1-2H;/q;;;;;;;-1;+1/b;;;;6-3+;;;;/t2*20-;18-,19?;;;;;;/m000....../s1.

What are the key properties of sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 2005.14 g/mol, XLogP of 18.96, 24 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1S)-2-cyano-1-cyclopentylethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-[(1S)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;hydroxyazanide;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 160685616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).