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

C25H23F2N5O2 — CID 151138887

IUPACN-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H23F2N5O2/c1-34-25-19(3-2-8-29-25)24(33)30-22-14-17(15-28)5-7-23(22)32-11-9-31(10-12-32)16-18-4-6-20(26)21(27)13-18/h2-8,13-14H,9-12,16H2,1H3,(H,30,33)
InChIKeyMVTXWYHQFDIORX-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.81
Rot. Bonds6

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

N-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide (PubChem CID 151138887) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
PubChem CID151138887
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC NameN-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H23F2N5O2/c1-34-25-19(3-2-8-29-25)24(33)30-22-14-17(15-28)5-7-23(22)32-11-9-31(10-12-32)16-18-4-6-20(26)21(27)13-18/h2-8,13-14H,9-12,16H2,1H3,(H,30,33)
InChIKeyMVTXWYHQFDIORX-UHFFFAOYSA-N
XLogP3.81
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.81
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-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide (CID 151138887) is N-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide is COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is MVTXWYHQFDIORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-34-25-19(3-2-8-29-25)24(33)30-22-14-17(15-28)5-7-23(22)32-11-9-31(10-12-32)16-18-4-6-20(26)21(27)13-18/h2-8,13-14H,9-12,16H2,1H3,(H,30,33).
What are the key properties of N-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide?
N-[5-cyano-2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 3.81, 6 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-[(3,4-difluorophenyl)methyl]piperazin-1-yl]phenyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 151138887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).