2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

C28H34ClN5O3 — CID 44586157

IUPAC2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H34ClN5O3/c1-20(2)37-26-8-4-3-7-25(26)34-16-14-33(15-17-34)19-23(35)18-31-28(36)24-6-5-13-30-27(24)32-22-11-9-21(29)10-12-22/h3-13,20,23,35H,14-19H2,1-2H3,(H,30,32)(H,31,36)
InChIKeyLTHBHNLPZIRMCD-UHFFFAOYSA-N
MW524.07 g/mol
LogP4.18
Rot. Bonds10

About 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide

2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586157) has the molecular formula C28H34ClN5O3 and a molecular weight of 524.07 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
PubChem CID44586157
Molecular FormulaC28H34ClN5O3
Molecular Weight524.07 g/mol
Exact Mass523.24
IUPAC Name2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
SMILESCC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H34ClN5O3/c1-20(2)37-26-8-4-3-7-25(26)34-16-14-33(15-17-34)19-23(35)18-31-28(36)24-6-5-13-30-27(24)32-22-11-9-21(29)10-12-22/h3-13,20,23,35H,14-19H2,1-2H3,(H,30,32)(H,31,36)
InChIKeyLTHBHNLPZIRMCD-UHFFFAOYSA-N
XLogP4.18
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586157) is 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is LTHBHNLPZIRMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O3/c1-20(2)37-26-8-4-3-7-25(26)34-16-14-33(15-17-34)19-23(35)18-31-28(36)24-6-5-13-30-27(24)32-22-11-9-21(29)10-12-22/h3-13,20,23,35H,14-19H2,1-2H3,(H,30,32)(H,31,36).
What are the key properties of 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 524.07 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).