(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate

C97H95F9N12O19 — CID 158727502

IUPAC(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
SMILESC=COC(C)=O.CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@H](CC=O)c4cccc(O)c4)c3)cnnc21.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=C/C=C/c1cccc(O)c1.O=C/C=C/c1cccc(O)c1.O=Cc1cccc(O)c1
InChIInChI=1S/C24H25N5O4.C22H20F9NO.C15H17N5O2.2C9H8O2.C7H5NO4.C7H6O2.C4H6O2/c1-24(2,3)23(32)33-15-28-9-7-19-20(13-25-27-22(19)28)17-12-26-29(14-17)21(8-10-30)16-5-4-6-18(31)11-16;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;2*10-6-2-4-8-3-1-5-9(11)7-8;9-7(10)5-1-3-6(4-2-5)8(11)12;8-5-6-2-1-3-7(9)4-6;1-3-6-4(2)5/h4-7,9-14,21,31H,8,15H2,1-3H3;6-11,18,32H,3-5H2,1-2H3;4-8H,9H2,1-3H3,(H,16,17);2*1-7,11H;1-4H,(H,9,10);1-5,9H;3H,1H2,2H3/b;;;2*4-2+;;;/t21-;18-,19?;;;;;;/m11....../s1
InChIKeyIKRQZNAXZDYTRR-GJTCQIMESA-N
MW1903.87 g/mol
LogP19.19
Rot. Bonds22

About (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[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;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 158727502) has the molecular formula C97H95F9N12O19 and a molecular weight of 1903.87 g/mol. Its IUPAC name is (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[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;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID158727502
Molecular FormulaC97H95F9N12O19
Molecular Weight1903.87 g/mol
Exact Mass1902.67
IUPAC Name(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
SMILESC=COC(C)=O.CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@H](CC=O)c4cccc(O)c4)c3)cnnc21.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=C/C=C/c1cccc(O)c1.O=C/C=C/c1cccc(O)c1.O=Cc1cccc(O)c1
InChIInChI=1S/C24H25N5O4.C22H20F9NO.C15H17N5O2.2C9H8O2.C7H5NO4.C7H6O2.C4H6O2/c1-24(2,3)23(32)33-15-28-9-7-19-20(13-25-27-22(19)28)17-12-26-29(14-17)21(8-10-30)16-5-4-6-18(31)11-16;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;2*10-6-2-4-8-3-1-5-9(11)7-8;9-7(10)5-1-3-6(4-2-5)8(11)12;8-5-6-2-1-3-7(9)4-6;1-3-6-4(2)5/h4-7,9-14,21,31H,8,15H2,1-3H3;6-11,18,32H,3-5H2,1-2H3;4-8H,9H2,1-3H3,(H,16,17);2*1-7,11H;1-4H,(H,9,10);1-5,9H;3H,1H2,2H3/b;;;2*4-2+;;;/t21-;18-,19?;;;;;;/m11....../s1
InChIKeyIKRQZNAXZDYTRR-GJTCQIMESA-N
XLogP19.19
TPSA437.72 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001903.87
LogP ≤ 519.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;cyclohexanecarbaldehyde;[4-[1-[(1R)-1-cyclohexyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis([(E)-2-methoxyethenyl]cyclohexane);methoxymethylidene(triphenyl)-lambda5-phosphane;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
CID 157868419
(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
(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;4-nitrobenzoic acid;[4-[1-[(1R)-3-oxo-1-phenylpropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;(E)-3-phenylprop-2-enal;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
CID 160079197
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
(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
CID 162013813

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[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;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (CID 158727502) is (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);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 (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[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;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is C=COC(C)=O.CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@H](CC=O)c4cccc(O)c4)c3)cnnc21.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=C/C=C/c1cccc(O)c1.O=C/C=C/c1cccc(O)c1.O=Cc1cccc(O)c1.
What is the InChIKey of (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is IKRQZNAXZDYTRR-GJTCQIMESA-N. The full InChI is InChI=1S/C24H25N5O4.C22H20F9NO.C15H17N5O2.2C9H8O2.C7H5NO4.C7H6O2.C4H6O2/c1-24(2,3)23(32)33-15-28-9-7-19-20(13-25-27-22(19)28)17-12-26-29(14-17)21(8-10-30)16-5-4-6-18(31)11-16;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;2*10-6-2-4-8-3-1-5-9(11)7-8;9-7(10)5-1-3-6(4-2-5)8(11)12;8-5-6-2-1-3-7(9)4-6;1-3-6-4(2)5/h4-7,9-14,21,31H,8,15H2,1-3H3;6-11,18,32H,3-5H2,1-2H3;4-8H,9H2,1-3H3,(H,16,17);2*1-7,11H;1-4H,(H,9,10);1-5,9H;3H,1H2,2H3/b;;;2*4-2+;;;/t21-;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;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[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;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1903.87 g/mol, XLogP of 19.19, 22 rotatable bonds, 7 hydrogen bond donors, and 28 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;ethenyl acetate;3-hydroxybenzaldehyde;[4-[1-[(1R)-1-(3-hydroxyphenyl)-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;bis((E)-3-(3-hydroxyphenyl)prop-2-enal);4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158727502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).