3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid

C32H36F4N6O6 — CID 151044127

IUPAC3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESCOc1c(C2C(C(=O)O)N(C(=O)N3CCC(O)C3)CCC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1N(C)Cc1ccc(CN)cc1
InChIInChI=1S/C32H36F4N6O6/c1-39(16-19-9-7-18(15-37)8-10-19)28-27(48-2)25(38-42(28)29(44)21-5-3-4-6-23(21)33)24-22(32(34,35)36)12-14-41(26(24)30(45)46)31(47)40-13-11-20(43)17-40/h3-10,20,22,24,26,43H,11-17,37H2,1-2H3,(H,45,46)
InChIKeyMCSCCTLTFNEVEL-UHFFFAOYSA-N
MW676.67 g/mol
LogP3.42
Rot. Bonds8

About 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid

3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid (PubChem CID 151044127) has the molecular formula C32H36F4N6O6 and a molecular weight of 676.67 g/mol. Its IUPAC name is 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid
PubChem CID151044127
Molecular FormulaC32H36F4N6O6
Molecular Weight676.67 g/mol
Exact Mass676.26
IUPAC Name3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid
SMILESCOc1c(C2C(C(=O)O)N(C(=O)N3CCC(O)C3)CCC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1N(C)Cc1ccc(CN)cc1
InChIInChI=1S/C32H36F4N6O6/c1-39(16-19-9-7-18(15-37)8-10-19)28-27(48-2)25(38-42(28)29(44)21-5-3-4-6-23(21)33)24-22(32(34,35)36)12-14-41(26(24)30(45)46)31(47)40-13-11-20(43)17-40/h3-10,20,22,24,26,43H,11-17,37H2,1-2H3,(H,45,46)
InChIKeyMCSCCTLTFNEVEL-UHFFFAOYSA-N
XLogP3.42
TPSA154.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.67
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid (CID 151044127) is 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid is COc1c(C2C(C(=O)O)N(C(=O)N3CCC(O)C3)CCC2C(F)(F)F)nn(C(=O)c2ccccc2F)c1N(C)Cc1ccc(CN)cc1.
What is the InChIKey of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid?
The InChIKey is MCSCCTLTFNEVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N6O6/c1-39(16-19-9-7-18(15-37)8-10-19)28-27(48-2)25(38-42(28)29(44)21-5-3-4-6-23(21)33)24-22(32(34,35)36)12-14-41(26(24)30(45)46)31(47)40-13-11-20(43)17-40/h3-10,20,22,24,26,43H,11-17,37H2,1-2H3,(H,45,46).
What are the key properties of 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid?
3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid has a molecular weight of 676.67 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(2-fluorobenzoyl)-4-methoxypyrazol-3-yl]-1-(3-hydroxypyrrolidine-1-carbonyl)-4-(trifluoromethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 151044127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).