N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine

C49H52F7N13 — CID 144749657

IUPACN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine
SMILESCN(Cc1ncccc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.Cn1nccc1-c1nnc(N2CCC(NCc3ccc(F)cc3C(F)(F)F)CC2)c2c1CCC2
InChIInChI=1S/C25H26F3N7.C24H26F4N6/c1-33(16-21-20(25(26,27)28)8-5-12-29-21)17-10-14-35(15-11-17)24-19-7-4-3-6-18(19)23(31-32-24)22-9-13-30-34(22)2;1-33-21(7-10-30-33)22-18-3-2-4-19(18)23(32-31-22)34-11-8-17(9-12-34)29-14-15-5-6-16(25)13-20(15)24(26,27)28/h3-9,12-13,17H,10-11,14-16H2,1-2H3;5-7,10,13,17,29H,2-4,8-9,11-12,14H2,1H3
InChIKeyPXWGXAWXVGJKIQ-UHFFFAOYSA-N
MW956.03 g/mol
LogP8.83
Rot. Bonds10

About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine

N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine (PubChem CID 144749657) has the molecular formula C49H52F7N13 and a molecular weight of 956.03 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine
PubChem CID144749657
Molecular FormulaC49H52F7N13
Molecular Weight956.03 g/mol
Exact Mass955.44
IUPAC NameN-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine
SMILESCN(Cc1ncccc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.Cn1nccc1-c1nnc(N2CCC(NCc3ccc(F)cc3C(F)(F)F)CC2)c2c1CCC2
InChIInChI=1S/C25H26F3N7.C24H26F4N6/c1-33(16-21-20(25(26,27)28)8-5-12-29-21)17-10-14-35(15-11-17)24-19-7-4-3-6-18(19)23(31-32-24)22-9-13-30-34(22)2;1-33-21(7-10-30-33)22-18-3-2-4-19(18)23(32-31-22)34-11-8-17(9-12-34)29-14-15-5-6-16(25)13-20(15)24(26,27)28/h3-9,12-13,17H,10-11,14-16H2,1-2H3;5-7,10,13,17,29H,2-4,8-9,11-12,14H2,1H3
InChIKeyPXWGXAWXVGJKIQ-UHFFFAOYSA-N
XLogP8.83
TPSA121.84 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.03
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine with MolForge

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Related Compounds

US11702418, Example 12-1
CID 156496065
US11702418, Example 12-59
CID 156526698
US11702418, Example 12-60
CID 156526944
US11702418, Example 12-26
CID 156527245
US11702418, Example 16-6
CID 156527370
3-[8-Fluoro-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 44160015
(S)-4-(3-methylpiperazin-1-yl)-1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazine
CID 57657602
(R)-4-(2-methylpiperazin-1-yl)-1-(4-(trifluoromethyl)phenyl)pyrido[3,4-d]pyridazine
CID 57657635
4-methyl-11-phenyl-12-[4-[[4-[3-[5-(trifluoromethyl)pyridin-2-yl]-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 58034615
1-[2-[4,6-Bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-amine
CID 67013387
4,6-Bis(4-fluorophenyl)-2-(2-piperazin-1-ylethyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridine
CID 67013500
N-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-amine
CID 67013608

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine (CID 144749657) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine is CN(Cc1ncccc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.Cn1nccc1-c1nnc(N2CCC(NCc3ccc(F)cc3C(F)(F)F)CC2)c2c1CCC2.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is PXWGXAWXVGJKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7.C24H26F4N6/c1-33(16-21-20(25(26,27)28)8-5-12-29-21)17-10-14-35(15-11-17)24-19-7-4-3-6-18(19)23(31-32-24)22-9-13-30-34(22)2;1-33-21(7-10-30-33)22-18-3-2-4-19(18)23(32-31-22)34-11-8-17(9-12-34)29-14-15-5-6-16(25)13-20(15)24(26,27)28/h3-9,12-13,17H,10-11,14-16H2,1-2H3;5-7,10,13,17,29H,2-4,8-9,11-12,14H2,1H3.
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 956.03 g/mol, XLogP of 8.83, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[1-(2-methylpyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]piperidin-4-amine;N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 144749657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).