[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone

C31H36F4N6O4 — CID 175789161

IUPAC[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone
SMILESCOc1c(C2CN(C(=O)N3CCC(O)C3)CCC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1N(C)Cc1ccc(CN)cc1
InChIInChI=1S/C31H36F4N6O4/c1-38(16-20-9-7-19(15-36)8-10-20)28-27(45-2)26(37-41(28)29(43)22-5-3-4-6-25(22)32)23-18-40(14-12-24(23)31(33,34)35)30(44)39-13-11-21(42)17-39/h3-10,21,23-24,42H,11-18,36H2,1-2H3
InChIKeyPDHQBLBZGMCISY-UHFFFAOYSA-N
MW632.66 g/mol
LogP3.97
Rot. Bonds7

About [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone

[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone (PubChem CID 175789161) has the molecular formula C31H36F4N6O4 and a molecular weight of 632.66 g/mol. Its IUPAC name is [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone
PubChem CID175789161
Molecular FormulaC31H36F4N6O4
Molecular Weight632.66 g/mol
Exact Mass632.27
IUPAC Name[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone
SMILESCOc1c(C2CN(C(=O)N3CCC(O)C3)CCC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1N(C)Cc1ccc(CN)cc1
InChIInChI=1S/C31H36F4N6O4/c1-38(16-20-9-7-19(15-36)8-10-20)28-27(45-2)26(37-41(28)29(43)22-5-3-4-6-25(22)32)23-18-40(14-12-24(23)31(33,34)35)30(44)39-13-11-21(42)17-39/h3-10,21,23-24,42H,11-18,36H2,1-2H3
InChIKeyPDHQBLBZGMCISY-UHFFFAOYSA-N
XLogP3.97
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.66
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone (CID 175789161) is [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone is COc1c(C2CN(C(=O)N3CCC(O)C3)CCC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1N(C)Cc1ccc(CN)cc1.
What is the InChIKey of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is PDHQBLBZGMCISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N6O4/c1-38(16-20-9-7-19(15-36)8-10-20)28-27(45-2)26(37-41(28)29(43)22-5-3-4-6-25(22)32)23-18-40(14-12-24(23)31(33,34)35)30(44)39-13-11-21(42)17-39/h3-10,21,23-24,42H,11-18,36H2,1-2H3.
What are the key properties of [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone?
[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 632.66 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(aminomethyl)phenyl]methyl-methylamino]-3-[1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidin-3-yl]-4-methoxypyrazol-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 175789161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).