propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate

C22H25FN4O2 — CID 67322828

IUPACpropan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate
SMILESCc1ccnc(N2CCN(Cc3ccc(F)c(C#N)c3)CC2)c1C(=O)OC(C)C
InChIInChI=1S/C22H25FN4O2/c1-15(2)29-22(28)20-16(3)6-7-25-21(20)27-10-8-26(9-11-27)14-17-4-5-19(23)18(12-17)13-24/h4-7,12,15H,8-11,14H2,1-3H3
InChIKeyXDAATGBSXZATGH-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.29
Rot. Bonds5

About propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate

propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate (PubChem CID 67322828) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate
PubChem CID67322828
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Namepropan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate
SMILESCc1ccnc(N2CCN(Cc3ccc(F)c(C#N)c3)CC2)c1C(=O)OC(C)C
InChIInChI=1S/C22H25FN4O2/c1-15(2)29-22(28)20-16(3)6-7-25-21(20)27-10-8-26(9-11-27)14-17-4-5-19(23)18(12-17)13-24/h4-7,12,15H,8-11,14H2,1-3H3
InChIKeyXDAATGBSXZATGH-UHFFFAOYSA-N
XLogP3.29
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68765124
propan-2-yl 2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-phenylpyridine-3-carboxylate
CID 67323534
propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67323388
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
propan-2-yl 2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322959
propan-2-yl 2-[4-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53339108
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324124
propan-2-yl 2-[4-[[3-(2-fluoroanilino)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322466
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584
propan-2-yl 2-[4-[[4-[(4-methoxyphenyl)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 159232746

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate (CID 67322828) is propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate is Cc1ccnc(N2CCN(Cc3ccc(F)c(C#N)c3)CC2)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate?
The InChIKey is XDAATGBSXZATGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-15(2)29-22(28)20-16(3)6-7-25-21(20)27-10-8-26(9-11-27)14-17-4-5-19(23)18(12-17)13-24/h4-7,12,15H,8-11,14H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate?
propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 67322828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).