(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

C24H18F3N7O2 — CID 169021100

IUPAC(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
SMILESC[C@@]12CCC(=O)Nc3nc(-c4nn(Cc5c(F)cccc5F)c5ncc(F)cc45)nc(c31)NC(=O)C2
InChIInChI=1S/C24H18F3N7O2/c1-24-6-5-16(35)29-20-18(24)21(30-17(36)8-24)32-22(31-20)19-12-7-11(25)9-28-23(12)34(33-19)10-13-14(26)3-2-4-15(13)27/h2-4,7,9H,5-6,8,10H2,1H3,(H2,29,30,31,32,35,36)/t24-/m0/s1
InChIKeyCQAINMPLTBNFMK-DEOSSOPVSA-N
MW493.45 g/mol
LogP3.69
Rot. Bonds3

About (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

(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 (PubChem CID 169021100) has the molecular formula C24H18F3N7O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169021100
Molecular FormulaC24H18F3N7O2
Molecular Weight493.45 g/mol
Exact Mass493.15
IUPAC Name(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
SMILESC[C@@]12CCC(=O)Nc3nc(-c4nn(Cc5c(F)cccc5F)c5ncc(F)cc45)nc(c31)NC(=O)C2
InChIInChI=1S/C24H18F3N7O2/c1-24-6-5-16(35)29-20-18(24)21(30-17(36)8-24)32-22(31-20)19-12-7-11(25)9-28-23(12)34(33-19)10-13-14(26)3-2-4-15(13)27/h2-4,7,9H,5-6,8,10H2,1H3,(H2,29,30,31,32,35,36)/t24-/m0/s1
InChIKeyCQAINMPLTBNFMK-DEOSSOPVSA-N
XLogP3.69
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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
4-amino-2-[1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-5-(2-hydroxyethyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 169020907
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
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
(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
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
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
N-(cyclopropylmethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,5,5-trimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 130317723
(4R)-4-acetyl-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-oxa-2,9,11-triazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-3-one
CID 170092926

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CCC(=O)Nc3nc(-c4nn(Cc5c(F)cccc5F)c5ncc(F)cc45)nc(c31)NC(=O)C2.
What is the InChIKey of (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?
The InChIKey is CQAINMPLTBNFMK-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H18F3N7O2/c1-24-6-5-16(35)29-20-18(24)21(30-17(36)8-24)32-22(31-20)19-12-7-11(25)9-28-23(12)34(33-19)10-13-14(26)3-2-4-15(13)27/h2-4,7,9H,5-6,8,10H2,1H3,(H2,29,30,31,32,35,36)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.45 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 169021100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).