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

C18H27F2N5O4 — CID 170170632

IUPAC(2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CC(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)/t13-,14-/m0/s1
InChIKeyXIAFNWMTMFHIRK-KBPBESRZSA-N
MW415.44 g/mol
LogP1.34
Rot. Bonds7

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

(2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 170170632) has the molecular formula C18H27F2N5O4 and a molecular weight of 415.44 g/mol. Its IUPAC name is (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID170170632
Molecular FormulaC18H27F2N5O4
Molecular Weight415.44 g/mol
Exact Mass415.20
IUPAC Name(2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CC(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)/t13-,14-/m0/s1
InChIKeyXIAFNWMTMFHIRK-KBPBESRZSA-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 (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid (CID 170170632) is (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid is CC(C)C[C@H](NC(=O)[C@@H]1CC(F)(F)CCN1C(=O)O)C(=O)NCc1cnn(C)c1.
What is the InChIKey of (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is XIAFNWMTMFHIRK-KBPBESRZSA-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)/t13-,14-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid?
(2S)-4,4-difluoro-2-[[(2S)-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 (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170170632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).