4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C16H14F6N6O2 — CID 136996867

IUPAC4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2[C@H]2CCN(c3cnc(C(F)(F)F)cn3)C2)N1
InChIInChI=1S/C16H14F6N6O2/c17-15(18,19)8-4-24-9(5-23-8)28-2-1-7(6-28)12-11-13(27-26-12)25-10(29)3-14(11,30)16(20,21)22/h4-5,7,30H,1-3,6H2,(H2,25,26,27,29)/t7-,14?/m0/s1
InChIKeyOVJVIPSQSPZOJZ-CVSPRKDYSA-N
MW436.32 g/mol
LogP2.30
Rot. Bonds2

About 4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136996867) has the molecular formula C16H14F6N6O2 and a molecular weight of 436.32 g/mol. Its IUPAC name is 4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136996867
Molecular FormulaC16H14F6N6O2
Molecular Weight436.32 g/mol
Exact Mass436.11
IUPAC Name4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2[C@H]2CCN(c3cnc(C(F)(F)F)cn3)C2)N1
InChIInChI=1S/C16H14F6N6O2/c17-15(18,19)8-4-24-9(5-23-8)28-2-1-7(6-28)12-11-13(27-26-12)25-10(29)3-14(11,30)16(20,21)22/h4-5,7,30H,1-3,6H2,(H2,25,26,27,29)/t7-,14?/m0/s1
InChIKeyOVJVIPSQSPZOJZ-CVSPRKDYSA-N
XLogP2.30
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136996867) is 4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2[C@H]2CCN(c3cnc(C(F)(F)F)cn3)C2)N1.
What is the InChIKey of 4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is OVJVIPSQSPZOJZ-CVSPRKDYSA-N. The full InChI is InChI=1S/C16H14F6N6O2/c17-15(18,19)8-4-24-9(5-23-8)28-2-1-7(6-28)12-11-13(27-26-12)25-10(29)3-14(11,30)16(20,21)22/h4-5,7,30H,1-3,6H2,(H2,25,26,27,29)/t7-,14?/m0/s1.
What are the key properties of 4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 436.32 g/mol, XLogP of 2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(trifluoromethyl)-3-[(3S)-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrrolidin-3-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136996867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).