2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide

C27H27ClF2N4O4 — CID 75237702

IUPAC2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)C(COCc2ccc(F)cc2)NC(=O)c2cccnc2Oc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C27H27ClF2N4O4/c1-33-11-13-34(14-12-33)27(36)23(17-37-16-18-4-6-19(29)7-5-18)32-25(35)21-3-2-10-31-26(21)38-24-9-8-20(30)15-22(24)28/h2-10,15,23H,11-14,16-17H2,1H3,(H,32,35)
InChIKeyPGRRRBKTYCZZAJ-UHFFFAOYSA-N
MW544.99 g/mol
LogP3.89
Rot. Bonds9

About 2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide

2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 75237702) has the molecular formula C27H27ClF2N4O4 and a molecular weight of 544.99 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
PubChem CID75237702
Molecular FormulaC27H27ClF2N4O4
Molecular Weight544.99 g/mol
Exact Mass544.17
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)C(COCc2ccc(F)cc2)NC(=O)c2cccnc2Oc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C27H27ClF2N4O4/c1-33-11-13-34(14-12-33)27(36)23(17-37-16-18-4-6-19(29)7-5-18)32-25(35)21-3-2-10-31-26(21)38-24-9-8-20(30)15-22(24)28/h2-10,15,23H,11-14,16-17H2,1H3,(H,32,35)
InChIKeyPGRRRBKTYCZZAJ-UHFFFAOYSA-N
XLogP3.89
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.99
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 75237702) is 2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide is CN1CCN(C(=O)C(COCc2ccc(F)cc2)NC(=O)c2cccnc2Oc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
The InChIKey is PGRRRBKTYCZZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O4/c1-33-11-13-34(14-12-33)27(36)23(17-37-16-18-4-6-19(29)7-5-18)32-25(35)21-3-2-10-31-26(21)38-24-9-8-20(30)15-22(24)28/h2-10,15,23H,11-14,16-17H2,1H3,(H,32,35).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 544.99 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 75237702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).