2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C23H25F3N6O2 — CID 164572745

IUPAC2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)COC(=O)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccnc(C(F)(F)F)c4)cc13)C2
InChIInChI=1S/C23H25F3N6O2/c1-13(2)11-34-22(33)32-15-3-4-16(32)10-31(9-15)21-17-8-18(30-20(17)28-12-29-21)14-5-6-27-19(7-14)23(24,25)26/h5-8,12-13,15-16H,3-4,9-11H2,1-2H3,(H,28,29,30)
InChIKeyDIZDPMIZXNOYHV-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.48
Rot. Bonds4

About 2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164572745) has the molecular formula C23H25F3N6O2 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID164572745
Molecular FormulaC23H25F3N6O2
Molecular Weight474.49 g/mol
Exact Mass474.20
IUPAC Name2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)COC(=O)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccnc(C(F)(F)F)c4)cc13)C2
InChIInChI=1S/C23H25F3N6O2/c1-13(2)11-34-22(33)32-15-3-4-16(32)10-31(9-15)21-17-8-18(30-20(17)28-12-29-21)14-5-6-27-19(7-14)23(24,25)26/h5-8,12-13,15-16H,3-4,9-11H2,1-2H3,(H,28,29,30)
InChIKeyDIZDPMIZXNOYHV-UHFFFAOYSA-N
XLogP4.48
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

2-methylpropyl 3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164572767
tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164572920
[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161431
3-(6-pyridazin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde
CID 164573002
[(1S,2R)-2-fluorocyclopropyl]-[3-[2-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161432
benzyl 3-[2-(trifluoromethyl)-4-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968433
2-methylpropyl 3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121195558
2,2-dimethyl-3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 66888322
1-[4-(1-aminoethyl)cyclohexyl]-2-[2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone
CID 178185518
1-[4-[(1R)-1-aminoethyl]cyclohexyl]-2-[2-(3,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]ethanone
CID 178185539
N-[3-[4-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]acetamide
CID 90001314
tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
CID 172556645

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164572745) is 2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)COC(=O)N1C2CCC1CN(c1ncnc3[nH]c(-c4ccnc(C(F)(F)F)c4)cc13)C2.
What is the InChIKey of 2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DIZDPMIZXNOYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2/c1-13(2)11-34-22(33)32-15-3-4-16(32)10-31(9-15)21-17-8-18(30-20(17)28-12-29-21)14-5-6-27-19(7-14)23(24,25)26/h5-8,12-13,15-16H,3-4,9-11H2,1-2H3,(H,28,29,30).
What are the key properties of 2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 474.49 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[6-[2-(trifluoromethyl)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164572745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).