3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide

C18H28FN5O3 — CID 126826716

IUPAC3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide
SMILESCOCCN1C(=O)C[C@H](CNC(=O)N2CCCC(F)C2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C18H28FN5O3/c1-22-11-14(10-21-22)17-13(8-16(25)24(17)6-7-27-2)9-20-18(26)23-5-3-4-15(19)12-23/h10-11,13,15,17H,3-9,12H2,1-2H3,(H,20,26)/t13-,15?,17+/m1/s1
InChIKeyCBUZYDNXXCIKIH-OJKDSEEBSA-N
MW381.45 g/mol
LogP1.10
Rot. Bonds6

About 3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide

3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide (PubChem CID 126826716) has the molecular formula C18H28FN5O3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide
PubChem CID126826716
Molecular FormulaC18H28FN5O3
Molecular Weight381.45 g/mol
Exact Mass381.22
IUPAC Name3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide
SMILESCOCCN1C(=O)C[C@H](CNC(=O)N2CCCC(F)C2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C18H28FN5O3/c1-22-11-14(10-21-22)17-13(8-16(25)24(17)6-7-27-2)9-20-18(26)23-5-3-4-15(19)12-23/h10-11,13,15,17H,3-9,12H2,1-2H3,(H,20,26)/t13-,15?,17+/m1/s1
InChIKeyCBUZYDNXXCIKIH-OJKDSEEBSA-N
XLogP1.10
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of 3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide (CID 126826716) is 3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide is COCCN1C(=O)C[C@H](CNC(=O)N2CCCC(F)C2)[C@H]1c1cnn(C)c1.
What is the InChIKey of 3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide?
The InChIKey is CBUZYDNXXCIKIH-OJKDSEEBSA-N. The full InChI is InChI=1S/C18H28FN5O3/c1-22-11-14(10-21-22)17-13(8-16(25)24(17)6-7-27-2)9-20-18(26)23-5-3-4-15(19)12-23/h10-11,13,15,17H,3-9,12H2,1-2H3,(H,20,26)/t13-,15?,17+/m1/s1.
What are the key properties of 3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide?
3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[(2S,3R)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 126826716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).