2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

C27H28Cl2N4O4 — CID 46869507

IUPAC2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C27H28Cl2N4O4/c1-32-13-15-33(16-14-32)27(35)23(18-36-17-19-7-3-2-4-8-19)31-25(34)20-9-6-12-30-26(20)37-24-21(28)10-5-11-22(24)29/h2-12,23H,13-18H2,1H3,(H,31,34)/t23-/m1/s1
InChIKeyBBWWFAZQLCTCPJ-HSZRJFAPSA-N
MW543.45 g/mol
LogP4.27
Rot. Bonds9

About 2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 46869507) has the molecular formula C27H28Cl2N4O4 and a molecular weight of 543.45 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
PubChem CID46869507
Molecular FormulaC27H28Cl2N4O4
Molecular Weight543.45 g/mol
Exact Mass542.15
IUPAC Name2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C27H28Cl2N4O4/c1-32-13-15-33(16-14-32)27(35)23(18-36-17-19-7-3-2-4-8-19)31-25(34)20-9-6-12-30-26(20)37-24-21(28)10-5-11-22(24)29/h2-12,23H,13-18H2,1H3,(H,31,34)/t23-/m1/s1
InChIKeyBBWWFAZQLCTCPJ-HSZRJFAPSA-N
XLogP4.27
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 46869507) is 2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is CN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cccnc2Oc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The InChIKey is BBWWFAZQLCTCPJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28Cl2N4O4/c1-32-13-15-33(16-14-32)27(35)23(18-36-17-19-7-3-2-4-8-19)31-25(34)20-9-6-12-30-26(20)37-24-21(28)10-5-11-22(24)29/h2-12,23H,13-18H2,1H3,(H,31,34)/t23-/m1/s1.
What are the key properties of 2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 543.45 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46869507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).