[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone

C55H61F8N11O5S — CID 146461076

IUPAC[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone
SMILESCN(Cc1ccc(CN)cc1)c1cc(C2CCN(S(C)(=O)=O)C2C(F)(F)F)nn1C(=O)c1ccccc1F.Cc1c(C2CCN(C(=O)N3CCCC3)CC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1NCc1ccc(CN)cc1
InChIInChI=1S/C30H34F4N6O2.C25H27F4N5O3S/c1-19-26(22-12-15-39(18-24(22)30(32,33)34)29(42)38-13-4-5-14-38)37-40(28(41)23-6-2-3-7-25(23)31)27(19)36-17-21-10-8-20(16-35)9-11-21;1-32(15-17-9-7-16(14-30)8-10-17)22-13-21(31-34(22)24(35)18-5-3-4-6-20(18)26)19-11-12-33(38(2,36)37)23(19)25(27,28)29/h2-3,6-11,22,24,36H,4-5,12-18,35H2,1H3;3-10,13,19,23H,11-12,14-15,30H2,1-2H3
InChIKeyJKPDKZXFGYTKEU-UHFFFAOYSA-N
MW1140.22 g/mol
LogP8.76
Rot. Bonds13

About [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone

[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone (PubChem CID 146461076) has the molecular formula C55H61F8N11O5S and a molecular weight of 1140.22 g/mol. Its IUPAC name is [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone
PubChem CID146461076
Molecular FormulaC55H61F8N11O5S
Molecular Weight1140.22 g/mol
Exact Mass1139.45
IUPAC Name[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone
SMILESCN(Cc1ccc(CN)cc1)c1cc(C2CCN(S(C)(=O)=O)C2C(F)(F)F)nn1C(=O)c1ccccc1F.Cc1c(C2CCN(C(=O)N3CCCC3)CC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1NCc1ccc(CN)cc1
InChIInChI=1S/C30H34F4N6O2.C25H27F4N5O3S/c1-19-26(22-12-15-39(18-24(22)30(32,33)34)29(42)38-13-4-5-14-38)37-40(28(41)23-6-2-3-7-25(23)31)27(19)36-17-21-10-8-20(16-35)9-11-21;1-32(15-17-9-7-16(14-30)8-10-17)22-13-21(31-34(22)24(35)18-5-3-4-6-20(18)26)19-11-12-33(38(2,36)37)23(19)25(27,28)29/h2-3,6-11,22,24,36H,4-5,12-18,35H2,1H3;3-10,13,19,23H,11-12,14-15,30H2,1-2H3
InChIKeyJKPDKZXFGYTKEU-UHFFFAOYSA-N
XLogP8.76
TPSA198.02 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.22
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone (CID 146461076) is [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone is CN(Cc1ccc(CN)cc1)c1cc(C2CCN(S(C)(=O)=O)C2C(F)(F)F)nn1C(=O)c1ccccc1F.Cc1c(C2CCN(C(=O)N3CCCC3)CC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1NCc1ccc(CN)cc1.
What is the InChIKey of [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is JKPDKZXFGYTKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N6O2.C25H27F4N5O3S/c1-19-26(22-12-15-39(18-24(22)30(32,33)34)29(42)38-13-4-5-14-38)37-40(28(41)23-6-2-3-7-25(23)31)27(19)36-17-21-10-8-20(16-35)9-11-21;1-32(15-17-9-7-16(14-30)8-10-17)22-13-21(31-34(22)24(35)18-5-3-4-6-20(18)26)19-11-12-33(38(2,36)37)23(19)25(27,28)29/h2-3,6-11,22,24,36H,4-5,12-18,35H2,1H3;3-10,13,19,23H,11-12,14-15,30H2,1-2H3.
What are the key properties of [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone?
[5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 1140.22 g/mol, XLogP of 8.76, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(aminomethyl)phenyl]methylamino]-4-methyl-3-[1-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)piperidin-4-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone;[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 146461076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).