4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C17H19F3N6O2 — CID 167100177

IUPAC4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1NN1CC2CCCC1CN2C(=O)C(F)(F)F
InChIInChI=1S/C17H19F3N6O2/c18-17(19,20)16(28)25-7-10-3-1-2-9(25)8-26(10)24-13-11-4-5-22-15(11)23-6-12(13)14(21)27/h4-6,9-10H,1-3,7-8H2,(H2,21,27)(H2,22,23,24)
InChIKeyOHFWELCGFLXOAC-UHFFFAOYSA-N
MW396.37 g/mol
LogP1.62
Rot. Bonds3

About 4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 167100177) has the molecular formula C17H19F3N6O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID167100177
Molecular FormulaC17H19F3N6O2
Molecular Weight396.37 g/mol
Exact Mass396.15
IUPAC Name4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESNC(=O)c1cnc2[nH]ccc2c1NN1CC2CCCC1CN2C(=O)C(F)(F)F
InChIInChI=1S/C17H19F3N6O2/c18-17(19,20)16(28)25-7-10-3-1-2-9(25)8-26(10)24-13-11-4-5-22-15(11)23-6-12(13)14(21)27/h4-6,9-10H,1-3,7-8H2,(H2,21,27)(H2,22,23,24)
InChIKeyOHFWELCGFLXOAC-UHFFFAOYSA-N
XLogP1.62
TPSA107.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 167100177) is 4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is NC(=O)c1cnc2[nH]ccc2c1NN1CC2CCCC1CN2C(=O)C(F)(F)F.
What is the InChIKey of 4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is OHFWELCGFLXOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O2/c18-17(19,20)16(28)25-7-10-3-1-2-9(25)8-26(10)24-13-11-4-5-22-15(11)23-6-12(13)14(21)27/h4-6,9-10H,1-3,7-8H2,(H2,21,27)(H2,22,23,24).
What are the key properties of 4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 396.37 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2,2,2-trifluoroacetyl)-6,8-diazabicyclo[3.2.2]nonan-6-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 167100177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).