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

C28H41Cl2N7O5S — CID 11996488

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

3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 11996488) has the molecular formula C28H41Cl2N7O5S and a molecular weight of 658.65 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• PubChem CID: 11996488
• Molecular Formula: C28H41Cl2N7O5S
• Molecular Weight: 658.65 g/mol
• Exact Mass: 657.23
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)c(OCCS(C)(=O)=O)c2)CC1
• InChI: InChI=1S/C28H41Cl2N7O5S/c1-3-20-18-36(27-25(30)33-24(26(31)34-27)28(39)32-8-13-38)11-12-37(20)21-6-9-35(10-7-21)17-19-4-5-22(29)23(16-19)42-14-15-43(2,40)41/h4-5,16,20-21,38H,3,6-15,17-18H2,1-2H3,(H2,31,34)(H,32,39)/t20-/m0/s1
• InChIKey: FPILXAMTBNTQAP-FQEVSTJZSA-N
• XLogP: 2.08
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.65
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 11996488) is 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)c(OCCS(C)(=O)=O)c2)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

The InChIKey is FPILXAMTBNTQAP-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H41Cl2N7O5S/c1-3-20-18-36(27-25(30)33-24(26(31)34-27)28(39)32-8-13-38)11-12-37(20)21-6-9-35(10-7-21)17-19-4-5-22(29)23(16-19)42-14-15-43(2,40)41/h4-5,16,20-21,38H,3,6-15,17-18H2,1-2H3,(H2,31,34)(H,32,39)/t20-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 658.65 g/mol, XLogP of 2.08, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-3-(2-methylsulfonylethoxy)phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 11996488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).