N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide

C27H34Cl2N4O4 — CID 46869298

About N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide

N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide (PubChem CID 46869298) has the molecular formula C27H34Cl2N4O4 and a molecular weight of 549.50 g/mol. Its IUPAC name is N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide
• PubChem CID: 46869298
• Molecular Formula: C27H34Cl2N4O4
• Molecular Weight: 549.50 g/mol
• Exact Mass: 548.20
• IUPAC Name: N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide
• SMILES: CN1CCN(C(=O)[C@@H](COCC2CCCCC2)NC(=O)c2cccnc2Oc2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C27H34Cl2N4O4/c1-32-12-14-33(15-13-32)27(35)23(18-36-17-19-6-3-2-4-7-19)31-25(34)21-8-5-11-30-26(21)37-24-10-9-20(28)16-22(24)29/h5,8-11,16,19,23H,2-4,6-7,12-15,17-18H2,1H3,(H,31,34)/t23-/m1/s1
• InChIKey: PXQDSVRDVHNNNL-HSZRJFAPSA-N
• XLogP: 4.65
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.50
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide?

The IUPAC name of N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide (CID 46869298) is N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide.

What is the SMILES notation for N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide?

The canonical SMILES for N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide is CN1CCN(C(=O)[C@@H](COCC2CCCCC2)NC(=O)c2cccnc2Oc2ccc(Cl)cc2Cl)CC1.

What is the InChIKey of N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide?

The InChIKey is PXQDSVRDVHNNNL-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H34Cl2N4O4/c1-32-12-14-33(15-13-32)27(35)23(18-36-17-19-6-3-2-4-7-19)31-25(34)21-8-5-11-30-26(21)37-24-10-9-20(28)16-22(24)29/h5,8-11,16,19,23H,2-4,6-7,12-15,17-18H2,1H3,(H,31,34)/t23-/m1/s1.

What are the key properties of N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide?

N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide has a molecular weight of 549.50 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-(2,4-dichlorophenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 46869298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).