2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide

C25H28FN5O4 — CID 176870097

IUPAC2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)Oc1nc2nn(C34COC(CF)(C3)C4)cc2cc1C(=O)Nc1cccn([C@@H]2C[C@@H]2C)c1=O
InChIInChI=1S/C25H28FN5O4/c1-14(2)35-22-17(21(32)27-18-5-4-6-30(23(18)33)19-7-15(19)3)8-16-9-31(29-20(16)28-22)24-10-25(11-24,12-26)34-13-24/h4-6,8-9,14-15,19H,7,10-13H2,1-3H3,(H,27,32)/t15-,19+,24?,25?/m0/s1
InChIKeyOQDKSOGZVLFXSW-GMWXZOCLSA-N
MW481.53 g/mol
LogP3.44
Rot. Bonds7

About 2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide

2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 176870097) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID176870097
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC(C)Oc1nc2nn(C34COC(CF)(C3)C4)cc2cc1C(=O)Nc1cccn([C@@H]2C[C@@H]2C)c1=O
InChIInChI=1S/C25H28FN5O4/c1-14(2)35-22-17(21(32)27-18-5-4-6-30(23(18)33)19-7-15(19)3)8-16-9-31(29-20(16)28-22)24-10-25(11-24,12-26)34-13-24/h4-6,8-9,14-15,19H,7,10-13H2,1-3H3,(H,27,32)/t15-,19+,24?,25?/m0/s1
InChIKeyOQDKSOGZVLFXSW-GMWXZOCLSA-N
XLogP3.44
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide (CID 176870097) is 2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide is CC(C)Oc1nc2nn(C34COC(CF)(C3)C4)cc2cc1C(=O)Nc1cccn([C@@H]2C[C@@H]2C)c1=O.
What is the InChIKey of 2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OQDKSOGZVLFXSW-GMWXZOCLSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-14(2)35-22-17(21(32)27-18-5-4-6-30(23(18)33)19-7-15(19)3)8-16-9-31(29-20(16)28-22)24-10-25(11-24,12-26)34-13-24/h4-6,8-9,14-15,19H,7,10-13H2,1-3H3,(H,27,32)/t15-,19+,24?,25?/m0/s1.
What are the key properties of 2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide?
2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[1-[(1R,2S)-2-methylcyclopropyl]-2-oxo-3-pyridinyl]-6-propan-2-yloxypyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 176870097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).