4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

C24H26F5N5O3 — CID 91973952

IUPAC4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
SMILESCC1CC(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)ccc2F)NN1
InChIInChI=1S/C24H26F5N5O3/c1-13-11-18(33-32-13)31-20-17(25)6-5-14(30-20)12-23(22(36)37)7-9-34(10-8-23)21(35)15-3-2-4-16(19(15)26)24(27,28)29/h2-6,13,18,32-33H,7-12H2,1H3,(H,30,31)(H,36,37)
InChIKeyJSGVTLLUXZRKHD-UHFFFAOYSA-N
MW527.49 g/mol
LogP3.55
Rot. Bonds6

About 4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid

4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid (PubChem CID 91973952) has the molecular formula C24H26F5N5O3 and a molecular weight of 527.49 g/mol. Its IUPAC name is 4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
PubChem CID91973952
Molecular FormulaC24H26F5N5O3
Molecular Weight527.49 g/mol
Exact Mass527.20
IUPAC Name4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
SMILESCC1CC(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)ccc2F)NN1
InChIInChI=1S/C24H26F5N5O3/c1-13-11-18(33-32-13)31-20-17(25)6-5-14(30-20)12-23(22(36)37)7-9-34(10-8-23)21(35)15-3-2-4-16(19(15)26)24(27,28)29/h2-6,13,18,32-33H,7-12H2,1H3,(H,30,31)(H,36,37)
InChIKeyJSGVTLLUXZRKHD-UHFFFAOYSA-N
XLogP3.55
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid (CID 91973952) is 4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid is CC1CC(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)ccc2F)NN1.
What is the InChIKey of 4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is JSGVTLLUXZRKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N5O3/c1-13-11-18(33-32-13)31-20-17(25)6-5-14(30-20)12-23(22(36)37)7-9-34(10-8-23)21(35)15-3-2-4-16(19(15)26)24(27,28)29/h2-6,13,18,32-33H,7-12H2,1H3,(H,30,31)(H,36,37).
What are the key properties of 4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid?
4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 527.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]methyl]-1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91973952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).