N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine

C31H39FN2O2 — CID 166978135

IUPACN-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine
SMILESCCOc1cc(-c2ccc(C3CCc4ccc(CC(C)C)cc4O3)cc2CN(CC)CC)c(F)cn1
InChIInChI=1S/C31H39FN2O2/c1-6-34(7-2)20-25-17-24(11-13-26(25)27-18-31(35-8-3)33-19-28(27)32)29-14-12-23-10-9-22(15-21(4)5)16-30(23)36-29/h9-11,13,16-19,21,29H,6-8,12,14-15,20H2,1-5H3
InChIKeyBQSIYZFNSMLDQP-UHFFFAOYSA-N
MW490.66 g/mol
LogP7.39
Rot. Bonds10

About N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine

N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine (PubChem CID 166978135) has the molecular formula C31H39FN2O2 and a molecular weight of 490.66 g/mol. Its IUPAC name is N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine
PubChem CID166978135
Molecular FormulaC31H39FN2O2
Molecular Weight490.66 g/mol
Exact Mass490.30
IUPAC NameN-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine
SMILESCCOc1cc(-c2ccc(C3CCc4ccc(CC(C)C)cc4O3)cc2CN(CC)CC)c(F)cn1
InChIInChI=1S/C31H39FN2O2/c1-6-34(7-2)20-25-17-24(11-13-26(25)27-18-31(35-8-3)33-19-28(27)32)29-14-12-23-10-9-22(15-21(4)5)16-30(23)36-29/h9-11,13,16-19,21,29H,6-8,12,14-15,20H2,1-5H3
InChIKeyBQSIYZFNSMLDQP-UHFFFAOYSA-N
XLogP7.39
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine with MolForge

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Launch Full Analysis

Related Compounds

cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145016168
(2S,3R)-3-cyclopropyl-3-[2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130294310
3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145016100
cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145016191
(2S)-3-[2-[4-(5-chloro-2-ethoxy-4-pyridinyl)-3-(diethylaminomethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 130294044
(2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978285
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-(diethylaminomethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130289411
3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978382
cyclopropane;ethane;3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145015985
(2S,3R)-3-cyclopropyl-3-[(2R)-2-[3-[[ethyl(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 130288683
3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(4-oxa-7-azaspiro[2.5]octan-7-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145016011
(2S,3R)-3-[2-[3-[[tert-butyl(ethyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 130289414

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine (CID 166978135) is N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine is CCOc1cc(-c2ccc(C3CCc4ccc(CC(C)C)cc4O3)cc2CN(CC)CC)c(F)cn1.
What is the InChIKey of N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine?
The InChIKey is BQSIYZFNSMLDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O2/c1-6-34(7-2)20-25-17-24(11-13-26(25)27-18-31(35-8-3)33-19-28(27)32)29-14-12-23-10-9-22(15-21(4)5)16-30(23)36-29/h9-11,13,16-19,21,29H,6-8,12,14-15,20H2,1-5H3.
What are the key properties of N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine?
N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine has a molecular weight of 490.66 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 166978135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).