N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide

C27H35FN4O4 — CID 45225393

IUPACN-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide
SMILESCC(C)N1CCN(C(=O)c2cn(CC3CCCO3)cc(C(=O)NCCc3cccc(F)c3)c2=O)CC1
InChIInChI=1S/C27H35FN4O4/c1-19(2)31-10-12-32(13-11-31)27(35)24-18-30(16-22-7-4-14-36-22)17-23(25(24)33)26(34)29-9-8-20-5-3-6-21(28)15-20/h3,5-6,15,17-19,22H,4,7-14,16H2,1-2H3,(H,29,34)
InChIKeyRUOJUYTXTRXTSV-UHFFFAOYSA-N
MW498.60 g/mol
LogP2.31
Rot. Bonds8

About N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide

N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide (PubChem CID 45225393) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide
PubChem CID45225393
Molecular FormulaC27H35FN4O4
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide
SMILESCC(C)N1CCN(C(=O)c2cn(CC3CCCO3)cc(C(=O)NCCc3cccc(F)c3)c2=O)CC1
InChIInChI=1S/C27H35FN4O4/c1-19(2)31-10-12-32(13-11-31)27(35)24-18-30(16-22-7-4-14-36-22)17-23(25(24)33)26(34)29-9-8-20-5-3-6-21(28)15-20/h3,5-6,15,17-19,22H,4,7-14,16H2,1-2H3,(H,29,34)
InChIKeyRUOJUYTXTRXTSV-UHFFFAOYSA-N
XLogP2.31
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-N-(3-propan-2-yloxypropyl)pyridine-3,5-dicarboxamide
CID 45193580
5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide
CID 42499559
5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 42544618
5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-3-N,3-N-bis(prop-2-enyl)pyridine-3,5-dicarboxamide
CID 45198121
5-(azepane-1-carbonyl)-1-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-4-oxopyridine-3-carboxamide
CID 26344354
5-(azocane-1-carbonyl)-N-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 45182329
3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide
CID 42467943
3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45239019
1-(cyclohexylmethyl)-N-cyclopropyl-5-[4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
CID 26319537
3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45186510
N-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-5-(4-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
CID 42192337
1-[2-(3-fluorophenyl)ethyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 24790741

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide (CID 45225393) is N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide is CC(C)N1CCN(C(=O)c2cn(CC3CCCO3)cc(C(=O)NCCc3cccc(F)c3)c2=O)CC1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide?
The InChIKey is RUOJUYTXTRXTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-19(2)31-10-12-32(13-11-31)27(35)24-18-30(16-22-7-4-14-36-22)17-23(25(24)33)26(34)29-9-8-20-5-3-6-21(28)15-20/h3,5-6,15,17-19,22H,4,7-14,16H2,1-2H3,(H,29,34).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide?
N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide is sourced from PubChem (CID 45225393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).