(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate

C96H121F9N12O14 — CID 159797010

About (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate

(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 159797010) has the molecular formula C96H121F9N12O14 and a molecular weight of 1838.08 g/mol. Its IUPAC name is (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 159797010
• Molecular Formula: C96H121F9N12O14
• Molecular Weight: 1838.08 g/mol
• Exact Mass: 1836.90
• IUPAC Name: (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
• SMILES: C=CC=O.CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@H](CC=O)CC4CCCC4)c3)cnnc21.CO/C=C/CC1CCCC1.CO/C=C/CC1CCCC1.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.O=CCC1CCCC1
• InChI: InChI=1S/C24H31N5O3.C22H20F9NO.C15H17N5O2.2C9H16O.C7H5NO4.C7H12O.C3H4O/c1-24(2,3)23(31)32-16-28-10-8-20-21(14-25-27-22(20)28)18-13-26-29(15-18)19(9-11-30)12-17-6-4-5-7-17;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;2*1-10-8-4-7-9-5-2-3-6-9;9-7(10)5-1-3-6(4-2-5)8(11)12;8-6-5-7-3-1-2-4-7;1-2-3-4/h8,10-11,13-15,17,19H,4-7,9,12,16H2,1-3H3;6-11,18,32H,3-5H2,1-2H3;4-8H,9H2,1-3H3,(H,16,17);2*4,8-9H,2-3,5-7H2,1H3;1-4H,(H,9,10);6-7H,1-5H2;2-3H,1H2/b;;;2*8-4+;;;/t19-;18-,19?;;;;;;/m11....../s1
• InChIKey: NJHMTAVYQGKTIQ-OTWZYTIBSA-N
• XLogP: 22.50
• TPSA: 331.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.08
LogP ≤ 5	22.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (CID 159797010) is (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is C=CC=O.CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@H](CC=O)CC4CCCC4)c3)cnnc21.CO/C=C/CC1CCCC1.CO/C=C/CC1CCCC1.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.O=CCC1CCCC1.

What is the InChIKey of (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is NJHMTAVYQGKTIQ-OTWZYTIBSA-N. The full InChI is InChI=1S/C24H31N5O3.C22H20F9NO.C15H17N5O2.2C9H16O.C7H5NO4.C7H12O.C3H4O/c1-24(2,3)23(31)32-16-28-10-8-20-21(14-25-27-22(20)28)18-13-26-29(15-18)19(9-11-30)12-17-6-4-5-7-17;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;2*1-10-8-4-7-9-5-2-3-6-9;9-7(10)5-1-3-6(4-2-5)8(11)12;8-6-5-7-3-1-2-4-7;1-2-3-4/h8,10-11,13-15,17,19H,4-7,9,12,16H2,1-3H3;6-11,18,32H,3-5H2,1-2H3;4-8H,9H2,1-3H3,(H,16,17);2*4,8-9H,2-3,5-7H2,1H3;1-4H,(H,9,10);6-7H,1-5H2;2-3H,1H2/b;;;2*8-4+;;;/t19-;18-,19?;;;;;;/m11....../s1.

What are the key properties of (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1838.08 g/mol, XLogP of 22.50, 26 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;2-cyclopentylacetaldehyde;[4-[1-[(2S)-1-cyclopentyl-4-oxobutan-2-yl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-3-methoxyprop-2-enyl]cyclopentane);4-nitrobenzoic acid;prop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 159797010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).