1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one

C21H23F3N4O3 — CID 95803785

IUPAC1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCC[C@H](C)n1[nH]c(=O)c2c(C3CCN(C(=O)c4ccco4)CC3)cc(C(F)(F)F)nc21
InChIInChI=1S/C21H23F3N4O3/c1-3-12(2)28-18-17(19(29)26-28)14(11-16(25-18)21(22,23)24)13-6-8-27(9-7-13)20(30)15-5-4-10-31-15/h4-5,10-13H,3,6-9H2,1-2H3,(H,26,29)/t12-/m0/s1
InChIKeyOBNYBWMQHCKNFR-LBPRGKRZSA-N
MW436.43 g/mol
LogP4.33
Rot. Bonds4

About 1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one

1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 95803785) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID95803785
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCC[C@H](C)n1[nH]c(=O)c2c(C3CCN(C(=O)c4ccco4)CC3)cc(C(F)(F)F)nc21
InChIInChI=1S/C21H23F3N4O3/c1-3-12(2)28-18-17(19(29)26-28)14(11-16(25-18)21(22,23)24)13-6-8-27(9-7-13)20(30)15-5-4-10-31-15/h4-5,10-13H,3,6-9H2,1-2H3,(H,26,29)/t12-/m0/s1
InChIKeyOBNYBWMQHCKNFR-LBPRGKRZSA-N
XLogP4.33
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one (CID 95803785) is 1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one is CC[C@H](C)n1[nH]c(=O)c2c(C3CCN(C(=O)c4ccco4)CC3)cc(C(F)(F)F)nc21.
What is the InChIKey of 1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is OBNYBWMQHCKNFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-3-12(2)28-18-17(19(29)26-28)14(11-16(25-18)21(22,23)24)13-6-8-27(9-7-13)20(30)15-5-4-10-31-15/h4-5,10-13H,3,6-9H2,1-2H3,(H,26,29)/t12-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one?
1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 436.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-4-[1-(furan-2-carbonyl)piperidin-4-yl]-6-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 95803785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).