4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine

C34H39FN4O — CID 135216292

IUPAC4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine
SMILESCCc1c(C)nc(Nc2cccnc2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C34H39FN4O/c1-5-30-24(2)37-33(38-28-7-6-19-36-23-28)31(32(30)39-20-17-34(3,4)18-21-39)26-10-14-29(15-11-26)40-22-16-25-8-12-27(35)13-9-25/h6-15,19,23H,5,16-18,20-22H2,1-4H3,(H,37,38)
InChIKeyDESQBTWCBINQJE-UHFFFAOYSA-N
MW538.71 g/mol
LogP8.15
Rot. Bonds9

About 4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine

4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine (PubChem CID 135216292) has the molecular formula C34H39FN4O and a molecular weight of 538.71 g/mol. Its IUPAC name is 4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine.

Molecular Properties

Compound Name4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine
PubChem CID135216292
Molecular FormulaC34H39FN4O
Molecular Weight538.71 g/mol
Exact Mass538.31
IUPAC Name4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine
SMILESCCc1c(C)nc(Nc2cccnc2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c1N1CCC(C)(C)CC1
InChIInChI=1S/C34H39FN4O/c1-5-30-24(2)37-33(38-28-7-6-19-36-23-28)31(32(30)39-20-17-34(3,4)18-21-39)26-10-14-29(15-11-26)40-22-16-25-8-12-27(35)13-9-25/h6-15,19,23H,5,16-18,20-22H2,1-4H3,(H,37,38)
InChIKeyDESQBTWCBINQJE-UHFFFAOYSA-N
XLogP8.15
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine?
The IUPAC name of 4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine (CID 135216292) is 4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine.
What is the SMILES notation for 4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine?
The canonical SMILES for 4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine is CCc1c(C)nc(Nc2cccnc2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c1N1CCC(C)(C)CC1.
What is the InChIKey of 4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine?
The InChIKey is DESQBTWCBINQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O/c1-5-30-24(2)37-33(38-28-7-6-19-36-23-28)31(32(30)39-20-17-34(3,4)18-21-39)26-10-14-29(15-11-26)40-22-16-25-8-12-27(35)13-9-25/h6-15,19,23H,5,16-18,20-22H2,1-4H3,(H,37,38).
What are the key properties of 4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine?
4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine has a molecular weight of 538.71 g/mol, XLogP of 8.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylpiperidin-1-yl)-5-ethyl-3-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-N-pyridin-3-ylpyridin-2-amine is sourced from PubChem (CID 135216292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).