2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide

C29H34FN5O3 — CID 29149657

IUPAC2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)NCCN2CCOCC2)c(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C29H34FN5O3/c1-37-27-9-5-2-6-22(27)25-11-10-23(29(36)31-12-13-33-18-20-38-21-19-33)28(32-25)35-16-14-34(15-17-35)26-8-4-3-7-24(26)30/h2-11H,12-21H2,1H3,(H,31,36)
InChIKeyYDULOKDLHYYXII-UHFFFAOYSA-N
MW519.62 g/mol
LogP3.28
Rot. Bonds8

About 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide

2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (PubChem CID 29149657) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
PubChem CID29149657
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)NCCN2CCOCC2)c(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C29H34FN5O3/c1-37-27-9-5-2-6-22(27)25-11-10-23(29(36)31-12-13-33-18-20-38-21-19-33)28(32-25)35-16-14-34(15-17-35)26-8-4-3-7-24(26)30/h2-11H,12-21H2,1H3,(H,31,36)
InChIKeyYDULOKDLHYYXII-UHFFFAOYSA-N
XLogP3.28
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide (CID 29149657) is 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is COc1ccccc1-c1ccc(C(=O)NCCN2CCOCC2)c(N2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
The InChIKey is YDULOKDLHYYXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3/c1-37-27-9-5-2-6-22(27)25-11-10-23(29(36)31-12-13-33-18-20-38-21-19-33)28(32-25)35-16-14-34(15-17-35)26-8-4-3-7-24(26)30/h2-11H,12-21H2,1H3,(H,31,36).
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide?
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 29149657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).