3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one

C20H20F3N7O — CID 170092844

IUPAC3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one
SMILESCC(F)(F)CCn1nc(-c2nc3c4c(n2)NC(=O)CC4(C)CCN3)c2cc(F)cnc21
InChIInChI=1S/C20H20F3N7O/c1-19-3-5-24-15-13(19)16(26-12(31)8-19)28-17(27-15)14-11-7-10(21)9-25-18(11)30(29-14)6-4-20(2,22)23/h7,9H,3-6,8H2,1-2H3,(H2,24,26,27,28,31)
InChIKeyQMHGQOVJZHLJHL-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.49
Rot. Bonds4

About 3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one

3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one (PubChem CID 170092844) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one.

Molecular Properties

Compound Name3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one
PubChem CID170092844
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one
SMILESCC(F)(F)CCn1nc(-c2nc3c4c(n2)NC(=O)CC4(C)CCN3)c2cc(F)cnc21
InChIInChI=1S/C20H20F3N7O/c1-19-3-5-24-15-13(19)16(26-12(31)8-19)28-17(27-15)14-11-7-10(21)9-25-18(11)30(29-14)6-4-20(2,22)23/h7,9H,3-6,8H2,1-2H3,(H2,24,26,27,28,31)
InChIKeyQMHGQOVJZHLJHL-UHFFFAOYSA-N
XLogP3.49
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one with MolForge

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Related Compounds

3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4-triene-7,12-dione
CID 170093012
(9R)-3-[1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one
CID 169020939
(9S)-3-[1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one
CID 169020999
3-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one
CID 169020923
(4S)-10-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-5,5-difluoro-4-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione
CID 170092923
(9S)-3-[1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4-triene-7,12-dione
CID 169021100
(4S,5R)-10-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-4-methoxy-5-methyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
CID 172547901
4-(3,3-difluorobutylamino)-2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 123524477
2-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 130348872
3-[2-[(5S)-4-amino-2-[5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
CID 129243167
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(4,4,4-trifluorobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71285652
(4R)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-hydroxy-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3,6-dione
CID 172547919

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one?
The IUPAC name of 3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one (CID 170092844) is 3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one.
What is the SMILES notation for 3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one?
The canonical SMILES for 3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one is CC(F)(F)CCn1nc(-c2nc3c4c(n2)NC(=O)CC4(C)CCN3)c2cc(F)cnc21.
What is the InChIKey of 3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one?
The InChIKey is QMHGQOVJZHLJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-19-3-5-24-15-13(19)16(26-12(31)8-19)28-17(27-15)14-11-7-10(21)9-25-18(11)30(29-14)6-4-20(2,22)23/h7,9H,3-6,8H2,1-2H3,(H2,24,26,27,28,31).
What are the key properties of 3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one?
3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one has a molecular weight of 431.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one is sourced from PubChem (CID 170092844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).