N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide

C26H29FN4O — CID 23728546

IUPACN-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)C[C@H](C)N1
InChIInChI=1S/C26H29FN4O/c1-18-15-31(16-19(2)29-18)17-20-4-11-24(12-5-20)30(3)26(32)22-8-13-25(28-14-22)21-6-9-23(27)10-7-21/h4-14,18-19,29H,15-17H2,1-3H3/t18-,19+
InChIKeyPMWRLBPISUWANW-KDURUIRLSA-N
MW432.54 g/mol
LogP4.35
Rot. Bonds5

About N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide

N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide (PubChem CID 23728546) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide
PubChem CID23728546
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC NameN-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)C[C@H](C)N1
InChIInChI=1S/C26H29FN4O/c1-18-15-31(16-19(2)29-18)17-20-4-11-24(12-5-20)30(3)26(32)22-8-13-25(28-14-22)21-6-9-23(27)10-7-21/h4-14,18-19,29H,15-17H2,1-3H3/t18-,19+
InChIKeyPMWRLBPISUWANW-KDURUIRLSA-N
XLogP4.35
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide (CID 23728546) is N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide is C[C@@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)C[C@H](C)N1.
What is the InChIKey of N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide?
The InChIKey is PMWRLBPISUWANW-KDURUIRLSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-18-15-31(16-19(2)29-18)17-20-4-11-24(12-5-20)30(3)26(32)22-8-13-25(28-14-22)21-6-9-23(27)10-7-21/h4-14,18-19,29H,15-17H2,1-3H3/t18-,19+.
What are the key properties of N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide?
N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-6-(4-fluorophenyl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 23728546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).