4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C30H37FN6O2 — CID 126742812

IUPAC4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(CN3CCN4C[C@@H](F)C[C@H]4C3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C30H37FN6O2/c31-22-15-24-19-34(13-14-36(24)18-22)17-20-9-11-35(12-10-20)26-16-25(30(38)39)32-29-27(26)28(21-5-4-6-21)33-37(29)23-7-2-1-3-8-23/h1-3,7-8,16,20-22,24H,4-6,9-15,17-19H2,(H,38,39)/t22-,24-/m0/s1
InChIKeySFBWNPHPKBUZIP-UPVQGACJSA-N
MW532.66 g/mol
LogP4.33
Rot. Bonds6

About 4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid

4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742812) has the molecular formula C30H37FN6O2 and a molecular weight of 532.66 g/mol. Its IUPAC name is 4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID126742812
Molecular FormulaC30H37FN6O2
Molecular Weight532.66 g/mol
Exact Mass532.30
IUPAC Name4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc(N2CCC(CN3CCN4C[C@@H](F)C[C@H]4C3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C30H37FN6O2/c31-22-15-24-19-34(13-14-36(24)18-22)17-20-9-11-35(12-10-20)26-16-25(30(38)39)32-29-27(26)28(21-5-4-6-21)33-37(29)23-7-2-1-3-8-23/h1-3,7-8,16,20-22,24H,4-6,9-15,17-19H2,(H,38,39)/t22-,24-/m0/s1
InChIKeySFBWNPHPKBUZIP-UPVQGACJSA-N
XLogP4.33
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742812) is 4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(N2CCC(CN3CCN4C[C@@H](F)C[C@H]4C3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is SFBWNPHPKBUZIP-UPVQGACJSA-N. The full InChI is InChI=1S/C30H37FN6O2/c31-22-15-24-19-34(13-14-36(24)18-22)17-20-9-11-35(12-10-20)26-16-25(30(38)39)32-29-27(26)28(21-5-4-6-21)33-37(29)23-7-2-1-3-8-23/h1-3,7-8,16,20-22,24H,4-6,9-15,17-19H2,(H,38,39)/t22-,24-/m0/s1.
What are the key properties of 4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 532.66 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(7S,8aS)-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).