N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen

C23H34F2N2O2 — CID 171556586

IUPACN-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen
SMILESCC[C@H]1OC[C@H](Nc2cccc(C(F)(F)CC)n2)[C@@H](C2=CC=C2)[C@H]1OC(C)(C)C.[H][H]
InChIInChI=1S/C23H32F2N2O2.H2/c1-6-17-21(29-22(3,4)5)20(15-10-8-11-15)16(14-28-17)26-19-13-9-12-18(27-19)23(24,25)7-2;/h8-13,16-17,20-21H,6-7,14H2,1-5H3,(H,26,27);1H/t16-,17+,20+,21-;/m0./s1
InChIKeyGQFUMOPVTTWRMU-RCTLUFLUSA-N
MW408.53 g/mol
LogP5.71
Rot. Bonds7

About N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen

N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen (PubChem CID 171556586) has the molecular formula C23H34F2N2O2 and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen.

Molecular Properties

Compound NameN-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen
PubChem CID171556586
Molecular FormulaC23H34F2N2O2
Molecular Weight408.53 g/mol
Exact Mass408.26
IUPAC NameN-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen
SMILESCC[C@H]1OC[C@H](Nc2cccc(C(F)(F)CC)n2)[C@@H](C2=CC=C2)[C@H]1OC(C)(C)C.[H][H]
InChIInChI=1S/C23H32F2N2O2.H2/c1-6-17-21(29-22(3,4)5)20(15-10-8-11-15)16(14-28-17)26-19-13-9-12-18(27-19)23(24,25)7-2;/h8-13,16-17,20-21H,6-7,14H2,1-5H3,(H,26,27);1H/t16-,17+,20+,21-;/m0./s1
InChIKeyGQFUMOPVTTWRMU-RCTLUFLUSA-N
XLogP5.71
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-{[(3r,4r)-4-(2-{[2,2-Difluoro-2-(3-Fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 46191083
6-{[(3r,4r)-4-(2-{[2,2-Difluoro-2-(4-Fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 49837755
6-{[(3r,4r)-4-(2-{[2-(2,3-Difluorophenyl)-2,2-Difluoroethyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 53364409
6-[[4-[2-[[2-Fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
CID 46880969
6-[[(3R,4R)-4-[2-[[2-fluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
CID 46191016
6-[[4-[2-[[2,2-Difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
CID 46880970
6-[[(3R,4R)-4-[2-[1-(3-fluorophenyl)propan-2-ylamino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride
CID 71716982
6-[[(3R,4R)-4-[2-[[(2R)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;hydrochloride
CID 71718217
6-{[(3r,4r)-4-{2-[(2,2-Difluoro-2-Phenylethyl)amino]ethoxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 49837757
6-{[(3r,4r)-4-(2-{[(2s)-1-(3-Fluorophenyl)propan-2-Yl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 56951857
6-{[(3s,4s)-4-{[5-(3-Fluorophenyl)pentyl]oxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 57345903
6-{[(3r,4r)-4-{[5-(3-Fluorophenyl)pentyl]oxy}pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
CID 57345904

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen?
The IUPAC name of N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen (CID 171556586) is N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen.
What is the SMILES notation for N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen?
The canonical SMILES for N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen is CC[C@H]1OC[C@H](Nc2cccc(C(F)(F)CC)n2)[C@@H](C2=CC=C2)[C@H]1OC(C)(C)C.[H][H].
What is the InChIKey of N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen?
The InChIKey is GQFUMOPVTTWRMU-RCTLUFLUSA-N. The full InChI is InChI=1S/C23H32F2N2O2.H2/c1-6-17-21(29-22(3,4)5)20(15-10-8-11-15)16(14-28-17)26-19-13-9-12-18(27-19)23(24,25)7-2;/h8-13,16-17,20-21H,6-7,14H2,1-5H3,(H,26,27);1H/t16-,17+,20+,21-;/m0./s1.
What are the key properties of N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen?
N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen has a molecular weight of 408.53 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5R,6R)-4-(cyclobutadienyl)-6-ethyl-5-[(2-methylpropan-2-yl)oxy]oxan-3-yl]-6-(1,1-difluoropropyl)pyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 171556586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).