2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine

C30H33F2N9O — CID 164514239

IUPAC2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN5CC(F)(F)C[C@@H]5C4)n3C)c(C(C)C)n2)c(C)n1
InChIInChI=1S/C30H33F2N9O/c1-17(2)27-28-24(38(4)29(37-28)39-8-9-40-16-30(31,32)12-19(40)15-39)11-26(36-27)41-23-10-22(35-18(3)20(23)14-34-41)21-13-33-7-6-25(21)42-5/h6-7,10-11,13-14,17,19H,8-9,12,15-16H2,1-5H3/t19-/m1/s1
InChIKeyKVWMJZLIOGQQDV-LJQANCHMSA-N
MW573.65 g/mol
LogP4.73
Rot. Bonds5

About 2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine

2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine (PubChem CID 164514239) has the molecular formula C30H33F2N9O and a molecular weight of 573.65 g/mol. Its IUPAC name is 2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine
PubChem CID164514239
Molecular FormulaC30H33F2N9O
Molecular Weight573.65 g/mol
Exact Mass573.28
IUPAC Name2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine
SMILESCOc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN5CC(F)(F)C[C@@H]5C4)n3C)c(C(C)C)n2)c(C)n1
InChIInChI=1S/C30H33F2N9O/c1-17(2)27-28-24(38(4)29(37-28)39-8-9-40-16-30(31,32)12-19(40)15-39)11-26(36-27)41-23-10-22(35-18(3)20(23)14-34-41)21-13-33-7-6-25(21)42-5/h6-7,10-11,13-14,17,19H,8-9,12,15-16H2,1-5H3/t19-/m1/s1
InChIKeyKVWMJZLIOGQQDV-LJQANCHMSA-N
XLogP4.73
TPSA90.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine?
The IUPAC name of 2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine (CID 164514239) is 2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine.
What is the SMILES notation for 2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine?
The canonical SMILES for 2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine is COc1ccncc1-c1cc2c(cnn2-c2cc3c(nc(N4CCN5CC(F)(F)C[C@@H]5C4)n3C)c(C(C)C)n2)c(C)n1.
What is the InChIKey of 2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine?
The InChIKey is KVWMJZLIOGQQDV-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33F2N9O/c1-17(2)27-28-24(38(4)29(37-28)39-8-9-40-16-30(31,32)12-19(40)15-39)11-26(36-27)41-23-10-22(35-18(3)20(23)14-34-41)21-13-33-7-6-25(21)42-5/h6-7,10-11,13-14,17,19H,8-9,12,15-16H2,1-5H3/t19-/m1/s1.
What are the key properties of 2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine?
2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine has a molecular weight of 573.65 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8aR)-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-methyl-4-propan-2-ylimidazo[4,5-c]pyridine is sourced from PubChem (CID 164514239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).