(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

C19H14F5N7O2 — CID 170092923

IUPAC(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
SMILESCC(F)(F)CCn1nc(-c2nc3c4c(n2)NC(=O)[C@@]4(C)C(F)(F)C(=O)N3)c2cc(F)cnc21
InChIInChI=1S/C19H14F5N7O2/c1-17(21,22)3-4-31-14-8(5-7(20)6-25-14)10(30-31)13-26-11-9-12(27-13)29-16(33)19(23,24)18(9,2)15(32)28-11/h5-6H,3-4H2,1-2H3,(H2,26,27,28,29,32,33)/t18-/m0/s1
InChIKeyJJUNMYHNUFHQBS-SFHVURJKSA-N
MW467.36 g/mol
LogP2.87
Rot. Bonds4

About (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

(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 (PubChem CID 170092923) has the molecular formula C19H14F5N7O2 and a molecular weight of 467.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170092923
Molecular FormulaC19H14F5N7O2
Molecular Weight467.36 g/mol
Exact Mass467.11
IUPAC Name(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
SMILESCC(F)(F)CCn1nc(-c2nc3c4c(n2)NC(=O)[C@@]4(C)C(F)(F)C(=O)N3)c2cc(F)cnc21
InChIInChI=1S/C19H14F5N7O2/c1-17(21,22)3-4-31-14-8(5-7(20)6-25-14)10(30-31)13-26-11-9-12(27-13)29-16(33)19(23,24)18(9,2)15(32)28-11/h5-6H,3-4H2,1-2H3,(H2,26,27,28,29,32,33)/t18-/m0/s1
InChIKeyJJUNMYHNUFHQBS-SFHVURJKSA-N
XLogP2.87
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

3-[1-(3,3-difluorobutyl)-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one
CID 170092844
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
(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
5,5-difluoro-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methyl-7-oxa-2,9,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-one
CID 169020913
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
(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
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902726

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(F)(F)CCn1nc(-c2nc3c4c(n2)NC(=O)[C@@]4(C)C(F)(F)C(=O)N3)c2cc(F)cnc21.
What is the InChIKey of (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?
The InChIKey is JJUNMYHNUFHQBS-SFHVURJKSA-N. The full InChI is InChI=1S/C19H14F5N7O2/c1-17(21,22)3-4-31-14-8(5-7(20)6-25-14)10(30-31)13-26-11-9-12(27-13)29-16(33)19(23,24)18(9,2)15(32)28-11/h5-6H,3-4H2,1-2H3,(H2,26,27,28,29,32,33)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170092923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).