(1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C32H34F2N10O2 — CID 164514250

IUPAC(1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN5CC(F)(F)C[C@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C32H34F2N10O2/c1-18-22-13-36-44(25(22)9-24(37-18)23-12-35-5-4-27(23)45-3)28-10-26-29(30(38-28)43-15-21-8-19(43)16-46-21)39-31(40(26)2)41-6-7-42-17-32(33,34)11-20(42)14-41/h4-5,9-10,12-13,19-21H,6-8,11,14-17H2,1-3H3/t19-,20+,21-/m1/s1
InChIKeyZBOWWYFXOASTGX-QHAWAJNXSA-N
MW628.69 g/mol
LogP3.59
Rot. Bonds5

About (1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 164514250) has the molecular formula C32H34F2N10O2 and a molecular weight of 628.69 g/mol. Its IUPAC name is (1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID164514250
Molecular FormulaC32H34F2N10O2
Molecular Weight628.69 g/mol
Exact Mass628.28
IUPAC Name(1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN5CC(F)(F)C[C@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1
InChIInChI=1S/C32H34F2N10O2/c1-18-22-13-36-44(25(22)9-24(37-18)23-12-35-5-4-27(23)45-3)28-10-26-29(30(38-28)43-15-21-8-19(43)16-46-21)39-31(40(26)2)41-6-7-42-17-32(33,34)11-20(42)14-41/h4-5,9-10,12-13,19-21H,6-8,11,14-17H2,1-3H3/t19-,20+,21-/m1/s1
InChIKeyZBOWWYFXOASTGX-QHAWAJNXSA-N
XLogP3.59
TPSA102.49 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 164514250) is (1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN5CC(F)(F)C[C@H]5C4)n3C)c(N3C[C@H]4C[C@@H]3CO4)n2)c(C)n1.
What is the InChIKey of (1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is ZBOWWYFXOASTGX-QHAWAJNXSA-N. The full InChI is InChI=1S/C32H34F2N10O2/c1-18-22-13-36-44(25(22)9-24(37-18)23-12-35-5-4-27(23)45-3)28-10-26-29(30(38-28)43-15-21-8-19(43)16-46-21)39-31(40(26)2)41-6-7-42-17-32(33,34)11-20(42)14-41/h4-5,9-10,12-13,19-21H,6-8,11,14-17H2,1-3H3/t19-,20+,21-/m1/s1.
What are the key properties of (1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 628.69 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[2-[(8aS)-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 164514250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).