3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide

C28H38Cl2N8O2 — CID 58830212

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC[C@@H](C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CC#N)CC1
InChIInChI=1S/C28H38Cl2N8O2/c1-3-22-17-37(27-25(30)34-24(26(32)35-27)28(40)33-15-18(2)39)12-13-38(22)23-7-10-36(11-8-23)16-20-4-5-21(29)14-19(20)6-9-31/h4-5,14,18,22-23,39H,3,6-8,10-13,15-17H2,1-2H3,(H2,32,35)(H,33,40)/t18-,22+/m1/s1
InChIKeyWTTDXGQEPKAOFK-GCJKJVERSA-N
MW589.57 g/mol
LogP3.11
Rot. Bonds9

About 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide (PubChem CID 58830212) has the molecular formula C28H38Cl2N8O2 and a molecular weight of 589.57 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide
PubChem CID58830212
Molecular FormulaC28H38Cl2N8O2
Molecular Weight589.57 g/mol
Exact Mass588.25
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NC[C@@H](C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CC#N)CC1
InChIInChI=1S/C28H38Cl2N8O2/c1-3-22-17-37(27-25(30)34-24(26(32)35-27)28(40)33-15-18(2)39)12-13-38(22)23-7-10-36(11-8-23)16-20-4-5-21(29)14-19(20)6-9-31/h4-5,14,18,22-23,39H,3,6-8,10-13,15-17H2,1-2H3,(H2,32,35)(H,33,40)/t18-,22+/m1/s1
InChIKeyWTTDXGQEPKAOFK-GCJKJVERSA-N
XLogP3.11
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.57
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide 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 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide (CID 58830212) is 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NC[C@@H](C)O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CC#N)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide?
The InChIKey is WTTDXGQEPKAOFK-GCJKJVERSA-N. The full InChI is InChI=1S/C28H38Cl2N8O2/c1-3-22-17-37(27-25(30)34-24(26(32)35-27)28(40)33-15-18(2)39)12-13-38(22)23-7-10-36(11-8-23)16-20-4-5-21(29)14-19(20)6-9-31/h4-5,14,18,22-23,39H,3,6-8,10-13,15-17H2,1-2H3,(H2,32,35)(H,33,40)/t18-,22+/m1/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide has a molecular weight of 589.57 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-(cyanomethyl)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(2R)-2-hydroxypropyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58830212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).