3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea

C97H91F16N33O4 — CID 157426435

IUPAC3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3cccnc23)CC1.CN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3cnncc23)CC1.Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2cnccc12.Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2ncccc12
InChIInChI=1S/C25H24F4N8O.C24H23F4N9O.2C24H22F4N8O/c1-35(24(38)32-19-6-5-15(26)14-18(19)25(27,28)29)16-8-12-37(13-9-16)23-22-17(4-3-10-30-22)21(33-34-23)20-7-11-31-36(20)2;1-35(23(38)32-19-4-3-14(25)11-18(19)24(26,27)28)15-6-9-37(10-7-15)22-17-13-30-29-12-16(17)21(33-34-22)20-5-8-31-36(20)2;1-35-20(5-9-30-35)21-16-4-8-29-13-17(16)22(34-33-21)36-10-6-15(7-11-36)31-23(37)32-19-3-2-14(25)12-18(19)24(26,27)28;1-35-19(6-10-30-35)20-16-3-2-9-29-21(16)22(34-33-20)36-11-7-15(8-12-36)31-23(37)32-18-5-4-14(25)13-17(18)24(26,27)28/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3,(H,32,38);3-5,8,11-13,15H,6-7,9-10H2,1-2H3,(H,32,38);2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H2,31,32,37);2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,31,32,37)
InChIKeyBPZYZFSEMGAXCJ-UHFFFAOYSA-N
MW2086.99 g/mol
LogP17.57
Rot. Bonds16

About 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea

3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea (PubChem CID 157426435) has the molecular formula C97H91F16N33O4 and a molecular weight of 2086.99 g/mol. Its IUPAC name is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea
PubChem CID157426435
Molecular FormulaC97H91F16N33O4
Molecular Weight2086.99 g/mol
Exact Mass2085.77
IUPAC Name3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3cccnc23)CC1.CN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3cnncc23)CC1.Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2cnccc12.Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2ncccc12
InChIInChI=1S/C25H24F4N8O.C24H23F4N9O.2C24H22F4N8O/c1-35(24(38)32-19-6-5-15(26)14-18(19)25(27,28)29)16-8-12-37(13-9-16)23-22-17(4-3-10-30-22)21(33-34-23)20-7-11-31-36(20)2;1-35(23(38)32-19-4-3-14(25)11-18(19)24(26,27)28)15-6-9-37(10-7-15)22-17-13-30-29-12-16(17)21(33-34-22)20-5-8-31-36(20)2;1-35-20(5-9-30-35)21-16-4-8-29-13-17(16)22(34-33-21)36-10-6-15(7-11-36)31-23(37)32-19-3-2-14(25)12-18(19)24(26,27)28;1-35-19(6-10-30-35)20-16-3-2-9-29-21(16)22(34-33-20)36-11-7-15(8-12-36)31-23(37)32-18-5-4-14(25)13-17(18)24(26,27)28/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3,(H,32,38);3-5,8,11-13,15H,6-7,9-10H2,1-2H3,(H,32,38);2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H2,31,32,37);2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,31,32,37)
InChIKeyBPZYZFSEMGAXCJ-UHFFFAOYSA-N
XLogP17.57
TPSA398.75 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002086.99
LogP ≤ 517.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea?
The IUPAC name of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea (CID 157426435) is 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea.
What is the SMILES notation for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea?
The canonical SMILES for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea is CN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3cccnc23)CC1.CN(C(=O)Nc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3cnncc23)CC1.Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2cnccc12.Cn1nccc1-c1nnc(N2CCC(NC(=O)Nc3ccc(F)cc3C(F)(F)F)CC2)c2ncccc12.
What is the InChIKey of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea?
The InChIKey is BPZYZFSEMGAXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N8O.C24H23F4N9O.2C24H22F4N8O/c1-35(24(38)32-19-6-5-15(26)14-18(19)25(27,28)29)16-8-12-37(13-9-16)23-22-17(4-3-10-30-22)21(33-34-23)20-7-11-31-36(20)2;1-35(23(38)32-19-4-3-14(25)11-18(19)24(26,27)28)15-6-9-37(10-7-15)22-17-13-30-29-12-16(17)21(33-34-22)20-5-8-31-36(20)2;1-35-20(5-9-30-35)21-16-4-8-29-13-17(16)22(34-33-21)36-10-6-15(7-11-36)31-23(37)32-19-3-2-14(25)12-18(19)24(26,27)28;1-35-19(6-10-30-35)20-16-3-2-9-29-21(16)22(34-33-20)36-11-7-15(8-12-36)31-23(37)32-18-5-4-14(25)13-17(18)24(26,27)28/h3-7,10-11,14,16H,8-9,12-13H2,1-2H3,(H,32,38);3-5,8,11-13,15H,6-7,9-10H2,1-2H3,(H,32,38);2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H2,31,32,37);2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,31,32,37).
What are the key properties of 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea?
3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea has a molecular weight of 2086.99 g/mol, XLogP of 17.57, 16 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[1-(2-methylpyrazol-3-yl)pyridazino[4,5-d]pyridazin-4-yl]piperidin-4-yl]urea;3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[1-(2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-4-yl]piperidin-4-yl]urea;1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-[1-[5-(2-methylpyrazol-3-yl)pyrido[2,3-d]pyridazin-8-yl]piperidin-4-yl]urea is sourced from PubChem (CID 157426435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).