2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C38H47F5N8O3 — CID 137459502

IUPAC2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)CC(N)(CO)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F.CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccnn23)nc1CF
InChIInChI=1S/C19H23F4N3O2.C19H24FN5O/c1-11(2)7-19(24,9-27)10-28-16-8-26-14(6-13(16)17(20)21)12-3-4-25-15(5-12)18(22)23;1-13(2)10-19(3,21)12-26-17-5-4-14(24-15(17)11-20)16-6-8-22-18-7-9-23-25(16)18/h3-6,8,11,17-18,27H,7,9-10,24H2,1-2H3;4-9,13H,10-12,21H2,1-3H3/t;19-/m.0/s1
InChIKeyVMCREAGDHNFBPX-XUUOJJPQSA-N
MW758.84 g/mol
LogP7.54
Rot. Bonds16

About 2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 137459502) has the molecular formula C38H47F5N8O3 and a molecular weight of 758.84 g/mol. Its IUPAC name is 2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID137459502
Molecular FormulaC38H47F5N8O3
Molecular Weight758.84 g/mol
Exact Mass758.37
IUPAC Name2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)CC(N)(CO)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F.CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccnn23)nc1CF
InChIInChI=1S/C19H23F4N3O2.C19H24FN5O/c1-11(2)7-19(24,9-27)10-28-16-8-26-14(6-13(16)17(20)21)12-3-4-25-15(5-12)18(22)23;1-13(2)10-19(3,21)12-26-17-5-4-14(24-15(17)11-20)16-6-8-22-18-7-9-23-25(16)18/h3-6,8,11,17-18,27H,7,9-10,24H2,1-2H3;4-9,13H,10-12,21H2,1-3H3/t;19-/m.0/s1
InChIKeyVMCREAGDHNFBPX-XUUOJJPQSA-N
XLogP7.54
TPSA159.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.84
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of 2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 137459502) is 2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for 2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for 2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)CC(N)(CO)COc1cnc(-c2ccnc(C(F)F)c2)cc1C(F)F.CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccnn23)nc1CF.
What is the InChIKey of 2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is VMCREAGDHNFBPX-XUUOJJPQSA-N. The full InChI is InChI=1S/C19H23F4N3O2.C19H24FN5O/c1-11(2)7-19(24,9-27)10-28-16-8-26-14(6-13(16)17(20)21)12-3-4-25-15(5-12)18(22)23;1-13(2)10-19(3,21)12-26-17-5-4-14(24-15(17)11-20)16-6-8-22-18-7-9-23-25(16)18/h3-6,8,11,17-18,27H,7,9-10,24H2,1-2H3;4-9,13H,10-12,21H2,1-3H3/t;19-/m.0/s1.
What are the key properties of 2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 758.84 g/mol, XLogP of 7.54, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[4-(difluoromethyl)-6-[2-(difluoromethyl)-4-pyridinyl]-3-pyridinyl]oxymethyl]-4-methylpentan-1-ol;(2S)-1-[[2-(fluoromethyl)-6-pyrazolo[1,5-a]pyrimidin-7-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 137459502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).