methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate

C17H17F2N3O2 — CID 156826571

IUPACmethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2)c1
InChIInChI=1S/C17H17F2N3O2/c1-24-16(23)12-4-5-21(8-12)7-11-2-3-15(20-6-11)22-9-13-14(10-22)17(13,18)19/h2-6,8,13-14H,7,9-10H2,1H3
InChIKeyRDTDDJFUFNQMBW-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.42
Rot. Bonds4

About methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate

methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate (PubChem CID 156826571) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate
PubChem CID156826571
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namemethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2)c1
InChIInChI=1S/C17H17F2N3O2/c1-24-16(23)12-4-5-21(8-12)7-11-2-3-15(20-6-11)22-9-13-14(10-22)17(13,18)19/h2-6,8,13-14H,7,9-10H2,1H3
InChIKeyRDTDDJFUFNQMBW-UHFFFAOYSA-N
XLogP2.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate (CID 156826571) is methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate is COC(=O)c1ccn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2)c1.
What is the InChIKey of methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate?
The InChIKey is RDTDDJFUFNQMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c1-24-16(23)12-4-5-21(8-12)7-11-2-3-15(20-6-11)22-9-13-14(10-22)17(13,18)19/h2-6,8,13-14H,7,9-10H2,1H3.
What are the key properties of methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate?
methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 156826571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).