[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate

C19H26FN5O4 — CID 11502377

IUPAC[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCN(C(=O)COC(=O)CCC#N)CC1
InChIInChI=1S/C19H26FN5O4/c1-19(23-11-16(26)25-12-14(20)9-15(25)10-22)4-7-24(8-5-19)17(27)13-29-18(28)3-2-6-21/h14-15,23H,2-5,7-9,11-13H2,1H3/t14-,15-/m0/s1
InChIKeyMKGLRNBUENCVME-GJZGRUSLSA-N
MW407.45 g/mol
LogP0.27
Rot. Bonds7

About [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate

[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate (PubChem CID 11502377) has the molecular formula C19H26FN5O4 and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate.

Molecular Properties

Compound Name[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate
PubChem CID11502377
Molecular FormulaC19H26FN5O4
Molecular Weight407.45 g/mol
Exact Mass407.20
IUPAC Name[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCN(C(=O)COC(=O)CCC#N)CC1
InChIInChI=1S/C19H26FN5O4/c1-19(23-11-16(26)25-12-14(20)9-15(25)10-22)4-7-24(8-5-19)17(27)13-29-18(28)3-2-6-21/h14-15,23H,2-5,7-9,11-13H2,1H3/t14-,15-/m0/s1
InChIKeyMKGLRNBUENCVME-GJZGRUSLSA-N
XLogP0.27
TPSA126.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate 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 [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate?
The IUPAC name of [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate (CID 11502377) is [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate.
What is the SMILES notation for [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate?
The canonical SMILES for [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate is CC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CCN(C(=O)COC(=O)CCC#N)CC1.
What is the InChIKey of [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate?
The InChIKey is MKGLRNBUENCVME-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H26FN5O4/c1-19(23-11-16(26)25-12-14(20)9-15(25)10-22)4-7-24(8-5-19)17(27)13-29-18(28)3-2-6-21/h14-15,23H,2-5,7-9,11-13H2,1H3/t14-,15-/m0/s1.
What are the key properties of [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate?
[2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate has a molecular weight of 407.45 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]-2-oxoethyl] 3-cyanopropanoate is sourced from PubChem (CID 11502377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).