4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid

C18H27F2N5O4 — CID 170170635

IUPAC4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)CC(NC(=O)C1CC(F)(F)CCN1C(=O)O)C(=O)NCc1cnn(C)c1
InChIInChI=1S/C18H27F2N5O4/c1-11(2)6-13(15(26)21-8-12-9-22-24(3)10-12)23-16(27)14-7-18(19,20)4-5-25(14)17(28)29/h9-11,13-14H,4-8H2,1-3H3,(H,21,26)(H,23,27)(H,28,29)
InChIKeyXIAFNWMTMFHIRK-UHFFFAOYSA-N
MW415.44 g/mol
LogP1.34
Rot. Bonds7

About 4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid

4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 170170635) has the molecular formula C18H27F2N5O4 and a molecular weight of 415.44 g/mol. Its IUPAC name is 4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID170170635
Molecular FormulaC18H27F2N5O4
Molecular Weight415.44 g/mol
Exact Mass415.20
IUPAC Name4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)CC(NC(=O)C1CC(F)(F)CCN1C(=O)O)C(=O)NCc1cnn(C)c1
InChIInChI=1S/C18H27F2N5O4/c1-11(2)6-13(15(26)21-8-12-9-22-24(3)10-12)23-16(27)14-7-18(19,20)4-5-25(14)17(28)29/h9-11,13-14H,4-8H2,1-3H3,(H,21,26)(H,23,27)(H,28,29)
InChIKeyXIAFNWMTMFHIRK-UHFFFAOYSA-N
XLogP1.34
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid 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 4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid (CID 170170635) is 4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid is CC(C)CC(NC(=O)C1CC(F)(F)CCN1C(=O)O)C(=O)NCc1cnn(C)c1.
What is the InChIKey of 4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is XIAFNWMTMFHIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N5O4/c1-11(2)6-13(15(26)21-8-12-9-22-24(3)10-12)23-16(27)14-7-18(19,20)4-5-25(14)17(28)29/h9-11,13-14H,4-8H2,1-3H3,(H,21,26)(H,23,27)(H,28,29).
What are the key properties of 4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 415.44 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170170635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).