N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide

C27H28ClFN4O3 — CID 1167321

About N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide

N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide (PubChem CID 1167321) has the molecular formula C27H28ClFN4O3 and a molecular weight of 511.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
• PubChem CID: 1167321
• Molecular Formula: C27H28ClFN4O3
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.18
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide
• SMILES: CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C27H28ClFN4O3/c1-2-36-21-11-8-18(9-12-21)25(26(34)32-19-6-4-3-5-7-19)33(20-10-13-23(29)22(28)16-20)27(35)24-17-30-14-15-31-24/h8-17,19,25H,2-7H2,1H3,(H,32,34)/t25-/m1/s1
• InChIKey: MJXILMRCVCRSQZ-RUZDIDTESA-N
• XLogP: 5.50
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide (CID 1167321) is N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide is CCOc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(F)c(Cl)c2)cc1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?

The InChIKey is MJXILMRCVCRSQZ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28ClFN4O3/c1-2-36-21-11-8-18(9-12-21)25(26(34)32-19-6-4-3-5-7-19)33(20-10-13-23(29)22(28)16-20)27(35)24-17-30-14-15-31-24/h8-17,19,25H,2-7H2,1H3,(H,32,34)/t25-/m1/s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide?

N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide has a molecular weight of 511.00 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 1167321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).