[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate

C48H56F4N10O5 — CID 159814932

IUPAC[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1C(F)F.Cc1nc(N2CC3CC3C2)ccc1CO.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)F)n1
InChIInChI=1S/C19H22F2N4O2.C17H18F2N4O2.C12H16N2O/c1-3-27-19(26)15-10-25(23-17(15)18(20)21)9-12-4-5-16(22-11(12)2)24-7-13-6-14(13)8-24;1-9-10(2-3-14(20-9)22-5-11-4-12(11)6-22)7-23-8-13(17(24)25)15(21-23)16(18)19;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h4-5,10,13-14,18H,3,6-9H2,1-2H3;2-3,8,11-12,16H,4-7H2,1H3,(H,24,25);2-3,10-11,15H,4-7H2,1H3
InChIKeyNLMPSTPXQAMUJM-UHFFFAOYSA-N
MW929.03 g/mol
LogP7.27
Rot. Bonds13

About [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 159814932) has the molecular formula C48H56F4N10O5 and a molecular weight of 929.03 g/mol. Its IUPAC name is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate
PubChem CID159814932
Molecular FormulaC48H56F4N10O5
Molecular Weight929.03 g/mol
Exact Mass928.44
IUPAC Name[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1C(F)F.Cc1nc(N2CC3CC3C2)ccc1CO.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)F)n1
InChIInChI=1S/C19H22F2N4O2.C17H18F2N4O2.C12H16N2O/c1-3-27-19(26)15-10-25(23-17(15)18(20)21)9-12-4-5-16(22-11(12)2)24-7-13-6-14(13)8-24;1-9-10(2-3-14(20-9)22-5-11-4-12(11)6-22)7-23-8-13(17(24)25)15(21-23)16(18)19;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h4-5,10,13-14,18H,3,6-9H2,1-2H3;2-3,8,11-12,16H,4-7H2,1H3,(H,24,25);2-3,10-11,15H,4-7H2,1H3
InChIKeyNLMPSTPXQAMUJM-UHFFFAOYSA-N
XLogP7.27
TPSA167.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.03
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate (CID 159814932) is [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1C(F)F.Cc1nc(N2CC3CC3C2)ccc1CO.Cc1nc(N2CC3CC3C2)ccc1Cn1cc(C(=O)O)c(C(F)F)n1.
What is the InChIKey of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate?
The InChIKey is NLMPSTPXQAMUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2.C17H18F2N4O2.C12H16N2O/c1-3-27-19(26)15-10-25(23-17(15)18(20)21)9-12-4-5-16(22-11(12)2)24-7-13-6-14(13)8-24;1-9-10(2-3-14(20-9)22-5-11-4-12(11)6-22)7-23-8-13(17(24)25)15(21-23)16(18)19;1-8-9(7-15)2-3-12(13-8)14-5-10-4-11(10)6-14/h4-5,10,13-14,18H,3,6-9H2,1-2H3;2-3,8,11-12,16H,4-7H2,1H3,(H,24,25);2-3,10-11,15H,4-7H2,1H3.
What are the key properties of [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate?
[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 929.03 g/mol, XLogP of 7.27, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 159814932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).