2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

C27H28ClFN4O4 — CID 46869370

IUPAC2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cc(F)cnc2Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClFN4O4/c1-32-11-13-33(14-12-32)27(35)24(18-36-17-19-5-3-2-4-6-19)31-25(34)23-15-21(29)16-30-26(23)37-22-9-7-20(28)8-10-22/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,31,34)/t24-/m1/s1
InChIKeyTZELTTMKMYHXCR-XMMPIXPASA-N
MW527.00 g/mol
LogP3.76
Rot. Bonds9

About 2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 46869370) has the molecular formula C27H28ClFN4O4 and a molecular weight of 527.00 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
PubChem CID46869370
Molecular FormulaC27H28ClFN4O4
Molecular Weight527.00 g/mol
Exact Mass526.18
IUPAC Name2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)c2cc(F)cnc2Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClFN4O4/c1-32-11-13-33(14-12-32)27(35)24(18-36-17-19-5-3-2-4-6-19)31-25(34)23-15-21(29)16-30-26(23)37-22-9-7-20(28)8-10-22/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,31,34)/t24-/m1/s1
InChIKeyTZELTTMKMYHXCR-XMMPIXPASA-N
XLogP3.76
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 46869370) is 2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenoxy)-5-fluoro-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)c2cc(F)cnc2Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The InChIKey is TZELTTMKMYHXCR-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c1-32-11-13-33(14-12-32)27(35)24(18-36-17-19-5-3-2-4-6-19)31-25(34)23-15-21(29)16-30-26(23)37-22-9-7-20(28)8-10-22/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,31,34)/t24-/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 527.00 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-5-fluoro-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 46869370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).