3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C27H27F3N4O — CID 135409605

IUPAC3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(c2cc(F)c(F)cc2F)c2c(n[nH]c2C2CC(c3cccc(CNCC4CC4)c3)C2)N1
InChIInChI=1S/C27H27F3N4O/c28-21-11-23(30)22(29)9-19(21)20-10-24(35)32-27-25(20)26(33-34-27)18-7-17(8-18)16-3-1-2-15(6-16)13-31-12-14-4-5-14/h1-3,6,9,11,14,17-18,20,31H,4-5,7-8,10,12-13H2,(H2,32,33,34,35)
InChIKeyHAGDXKZOCVUVPZ-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.46
Rot. Bonds7

About 3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 135409605) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID135409605
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(c2cc(F)c(F)cc2F)c2c(n[nH]c2C2CC(c3cccc(CNCC4CC4)c3)C2)N1
InChIInChI=1S/C27H27F3N4O/c28-21-11-23(30)22(29)9-19(21)20-10-24(35)32-27-25(20)26(33-34-27)18-7-17(8-18)16-3-1-2-15(6-16)13-31-12-14-4-5-14/h1-3,6,9,11,14,17-18,20,31H,4-5,7-8,10,12-13H2,(H2,32,33,34,35)
InChIKeyHAGDXKZOCVUVPZ-UHFFFAOYSA-N
XLogP5.46
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 135409605) is 3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1CC(c2cc(F)c(F)cc2F)c2c(n[nH]c2C2CC(c3cccc(CNCC4CC4)c3)C2)N1.
What is the InChIKey of 3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is HAGDXKZOCVUVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O/c28-21-11-23(30)22(29)9-19(21)20-10-24(35)32-27-25(20)26(33-34-27)18-7-17(8-18)16-3-1-2-15(6-16)13-31-12-14-4-5-14/h1-3,6,9,11,14,17-18,20,31H,4-5,7-8,10,12-13H2,(H2,32,33,34,35).
What are the key properties of 3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 480.53 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(cyclopropylmethylamino)methyl]phenyl]cyclobutyl]-4-(2,4,5-trifluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 135409605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).