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

C25H27F4N5O3S — CID 146461077

IUPAC[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
InChIInChI=1S/C25H27F4N5O3S/c1-32(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/h3-10,13,19,23H,11-12,14-15,30H2,1-2H3
InChIKeyLZAPAEAUVCBLAW-UHFFFAOYSA-N
MW553.58 g/mol
LogP3.49
Rot. Bonds7

About [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-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 146461077) has the molecular formula C25H27F4N5O3S and a molecular weight of 553.58 g/mol. Its IUPAC name is [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]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone
PubChem CID146461077
Molecular FormulaC25H27F4N5O3S
Molecular Weight553.58 g/mol
Exact Mass553.18
IUPAC Name[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
InChIInChI=1S/C25H27F4N5O3S/c1-32(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/h3-10,13,19,23H,11-12,14-15,30H2,1-2H3
InChIKeyLZAPAEAUVCBLAW-UHFFFAOYSA-N
XLogP3.49
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone (CID 146461077) is [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]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [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.
What is the InChIKey of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-yl]pyrazol-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is LZAPAEAUVCBLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O3S/c1-32(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/h3-10,13,19,23H,11-12,14-15,30H2,1-2H3.
What are the key properties of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-methylsulfonyl-2-(trifluoromethyl)pyrrolidin-3-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 553.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 146461077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).