ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C19H19F5N4O2 — CID 140932731

IUPACethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)nc1C(F)(F)F
InChIInChI=1S/C19H19F5N4O2/c1-3-30-17(29)12-7-28(26-16(12)19(22,23)24)6-11-4-5-15(25-10(11)2)27-8-13-14(9-27)18(13,20)21/h4-5,7,13-14H,3,6,8-9H2,1-2H3
InChIKeyDUHJDWOXBXSBSP-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.53
Rot. Bonds5

About ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 140932731) has the molecular formula C19H19F5N4O2 and a molecular weight of 430.38 g/mol. Its IUPAC name is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID140932731
Molecular FormulaC19H19F5N4O2
Molecular Weight430.38 g/mol
Exact Mass430.14
IUPAC Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)nc1C(F)(F)F
InChIInChI=1S/C19H19F5N4O2/c1-3-30-17(29)12-7-28(26-16(12)19(22,23)24)6-11-4-5-15(25-10(11)2)27-8-13-14(9-27)18(13,20)21/h4-5,7,13-14H,3,6,8-9H2,1-2H3
InChIKeyDUHJDWOXBXSBSP-UHFFFAOYSA-N
XLogP3.53
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 140932731) is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is DUHJDWOXBXSBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N4O2/c1-3-30-17(29)12-7-28(26-16(12)19(22,23)24)6-11-4-5-15(25-10(11)2)27-8-13-14(9-27)18(13,20)21/h4-5,7,13-14H,3,6,8-9H2,1-2H3.
What are the key properties of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 430.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 140932731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).