2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C22H25F2N5O2 — CID 110215858

IUPAC2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1C2CCC1CC(O)(Cn1ccc3ccncc31)C2
InChIInChI=1S/C22H25F2N5O2/c1-14-8-18(21(23)24)26-28(14)12-20(30)29-16-2-3-17(29)10-22(31,9-16)13-27-7-5-15-4-6-25-11-19(15)27/h4-8,11,16-17,21,31H,2-3,9-10,12-13H2,1H3
InChIKeyMVPFIDSOJACAKT-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.06
Rot. Bonds5

About 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 110215858) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID110215858
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1C2CCC1CC(O)(Cn1ccc3ccncc31)C2
InChIInChI=1S/C22H25F2N5O2/c1-14-8-18(21(23)24)26-28(14)12-20(30)29-16-2-3-17(29)10-22(31,9-16)13-27-7-5-15-4-6-25-11-19(15)27/h4-8,11,16-17,21,31H,2-3,9-10,12-13H2,1H3
InChIKeyMVPFIDSOJACAKT-UHFFFAOYSA-N
XLogP3.06
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 110215858) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is Cc1cc(C(F)F)nn1CC(=O)N1C2CCC1CC(O)(Cn1ccc3ccncc31)C2.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is MVPFIDSOJACAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-14-8-18(21(23)24)26-28(14)12-20(30)29-16-2-3-17(29)10-22(31,9-16)13-27-7-5-15-4-6-25-11-19(15)27/h4-8,11,16-17,21,31H,2-3,9-10,12-13H2,1H3.
What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 429.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 110215858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).