[(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

C21H22F3N5O2 — CID 98063380

IUPAC[(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2[C@H]3CC[C@H]2CC(O)(Cn2ccc4ccncc42)C3)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O2/c1-27-18(21(22,23)24)8-16(26-27)19(30)29-14-2-3-15(29)10-20(31,9-14)12-28-7-5-13-4-6-25-11-17(13)28/h4-8,11,14-15,31H,2-3,9-10,12H2,1H3/t14-,15-/m0/s1
InChIKeyGHGGQLWSDNIYAV-GJZGRUSLSA-N
MW433.43 g/mol
LogP2.99
Rot. Bonds3

About [(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone

[(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (PubChem CID 98063380) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is [(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
PubChem CID98063380
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name[(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
SMILESCn1nc(C(=O)N2[C@H]3CC[C@H]2CC(O)(Cn2ccc4ccncc42)C3)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O2/c1-27-18(21(22,23)24)8-16(26-27)19(30)29-14-2-3-15(29)10-20(31,9-14)12-28-7-5-13-4-6-25-11-17(13)28/h4-8,11,14-15,31H,2-3,9-10,12H2,1H3/t14-,15-/m0/s1
InChIKeyGHGGQLWSDNIYAV-GJZGRUSLSA-N
XLogP2.99
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone (CID 98063380) is [(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is Cn1nc(C(=O)N2[C@H]3CC[C@H]2CC(O)(Cn2ccc4ccncc42)C3)cc1C(F)(F)F.
What is the InChIKey of [(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
The InChIKey is GHGGQLWSDNIYAV-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-27-18(21(22,23)24)8-16(26-27)19(30)29-14-2-3-15(29)10-20(31,9-14)12-28-7-5-13-4-6-25-11-17(13)28/h4-8,11,14-15,31H,2-3,9-10,12H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone?
[(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone has a molecular weight of 433.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-hydroxy-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-8-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 98063380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).