6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide

C26H29FN4O — CID 23729106

IUPAC6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESCc1nc(-c2cccc(F)c2)ccc1C(=O)N(C)c1ccc(CN2CCN[C@@H](C)C2)cc1
InChIInChI=1S/C26H29FN4O/c1-18-16-31(14-13-28-18)17-20-7-9-23(10-8-20)30(3)26(32)24-11-12-25(29-19(24)2)21-5-4-6-22(27)15-21/h4-12,15,18,28H,13-14,16-17H2,1-3H3/t18-/m0/s1
InChIKeyHLDDGEFVROITRB-SFHVURJKSA-N
MW432.54 g/mol
LogP4.27
Rot. Bonds5

About 6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide

6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 23729106) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
PubChem CID23729106
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESCc1nc(-c2cccc(F)c2)ccc1C(=O)N(C)c1ccc(CN2CCN[C@@H](C)C2)cc1
InChIInChI=1S/C26H29FN4O/c1-18-16-31(14-13-28-18)17-20-7-9-23(10-8-20)30(3)26(32)24-11-12-25(29-19(24)2)21-5-4-6-22(27)15-21/h4-12,15,18,28H,13-14,16-17H2,1-3H3/t18-/m0/s1
InChIKeyHLDDGEFVROITRB-SFHVURJKSA-N
XLogP4.27
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 ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (CID 23729106) is 6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is Cc1nc(-c2cccc(F)c2)ccc1C(=O)N(C)c1ccc(CN2CCN[C@@H](C)C2)cc1.
What is the InChIKey of 6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is HLDDGEFVROITRB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-18-16-31(14-13-28-18)17-20-7-9-23(10-8-20)30(3)26(32)24-11-12-25(29-19(24)2)21-5-4-6-22(27)15-21/h4-12,15,18,28H,13-14,16-17H2,1-3H3/t18-/m0/s1.
What are the key properties of 6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-N,2-dimethyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23729106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).