(4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C18H13F4N3O2 — CID 136899652

About (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136899652) has the molecular formula C18H13F4N3O2 and a molecular weight of 379.31 g/mol. Its IUPAC name is (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 136899652
• Molecular Formula: C18H13F4N3O2
• Molecular Weight: 379.31 g/mol
• Exact Mass: 379.09
• IUPAC Name: (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: O=C1C[C@H](c2cc(C(F)(F)F)ccc2F)c2cnn(Cc3ccco3)c2N1
• InChI: InChI=1S/C18H13F4N3O2/c19-15-4-3-10(18(20,21)22)6-13(15)12-7-16(26)24-17-14(12)8-23-25(17)9-11-2-1-5-27-11/h1-6,8,12H,7,9H2,(H,24,26)/t12-/m1/s1
• InChIKey: MQTYFHJEDLFSGE-GFCCVEGCSA-N
• XLogP: 4.16
• TPSA: 60.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.31
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136899652) is (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1C[C@H](c2cc(C(F)(F)F)ccc2F)c2cnn(Cc3ccco3)c2N1.

What is the InChIKey of (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is MQTYFHJEDLFSGE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H13F4N3O2/c19-15-4-3-10(18(20,21)22)6-13(15)12-7-16(26)24-17-14(12)8-23-25(17)9-11-2-1-5-27-11/h1-6,8,12H,7,9H2,(H,24,26)/t12-/m1/s1.

What are the key properties of (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

(4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 379.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136899652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).