N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide

C21H34N6O — CID 129332452

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide
SMILESCCN1CCC[C@@H](CN(C)CC(=O)N[C@](C)(C#N)C2CC2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C21H34N6O/c1-5-27-10-6-7-16(20(27)17-11-23-26(4)13-17)12-25(3)14-19(28)24-21(2,15-22)18-8-9-18/h11,13,16,18,20H,5-10,12,14H2,1-4H3,(H,24,28)/t16-,20+,21+/m0/s1
InChIKeyDJBWMHHPEQSJQO-ZLGUVYLKSA-N
MW386.54 g/mol
LogP1.93
Rot. Bonds8

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide (PubChem CID 129332452) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide
PubChem CID129332452
Molecular FormulaC21H34N6O
Molecular Weight386.54 g/mol
Exact Mass386.28
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide
SMILESCCN1CCC[C@@H](CN(C)CC(=O)N[C@](C)(C#N)C2CC2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C21H34N6O/c1-5-27-10-6-7-16(20(27)17-11-23-26(4)13-17)12-25(3)14-19(28)24-21(2,15-22)18-8-9-18/h11,13,16,18,20H,5-10,12,14H2,1-4H3,(H,24,28)/t16-,20+,21+/m0/s1
InChIKeyDJBWMHHPEQSJQO-ZLGUVYLKSA-N
XLogP1.93
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide (CID 129332452) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide is CCN1CCC[C@@H](CN(C)CC(=O)N[C@](C)(C#N)C2CC2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide?
The InChIKey is DJBWMHHPEQSJQO-ZLGUVYLKSA-N. The full InChI is InChI=1S/C21H34N6O/c1-5-27-10-6-7-16(20(27)17-11-23-26(4)13-17)12-25(3)14-19(28)24-21(2,15-22)18-8-9-18/h11,13,16,18,20H,5-10,12,14H2,1-4H3,(H,24,28)/t16-,20+,21+/m0/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide has a molecular weight of 386.54 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]acetamide is sourced from PubChem (CID 129332452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).