N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide

C25H22FN5O3 — CID 151665473

IUPACN-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H22FN5O3/c1-34-24-20(3-2-10-28-24)23(32)29-21-15-17(16-27)4-9-22(21)30-11-13-31(14-12-30)25(33)18-5-7-19(26)8-6-18/h2-10,15H,11-14H2,1H3,(H,29,32)
InChIKeyQXKXMUDVPGSQNQ-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.32
Rot. Bonds5

About N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide

N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide (PubChem CID 151665473) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
PubChem CID151665473
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC NameN-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H22FN5O3/c1-34-24-20(3-2-10-28-24)23(32)29-21-15-17(16-27)4-9-22(21)30-11-13-31(14-12-30)25(33)18-5-7-19(26)8-6-18/h2-10,15H,11-14H2,1H3,(H,29,32)
InChIKeyQXKXMUDVPGSQNQ-UHFFFAOYSA-N
XLogP3.32
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide (CID 151665473) is N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide is COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is QXKXMUDVPGSQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-34-24-20(3-2-10-28-24)23(32)29-21-15-17(16-27)4-9-22(21)30-11-13-31(14-12-30)25(33)18-5-7-19(26)8-6-18/h2-10,15H,11-14H2,1H3,(H,29,32).
What are the key properties of N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 151665473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).