(4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione

C23H17F2N7O2 — CID 169020918

IUPAC(4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc3c2[C@@H]1C(=O)N3
InChIInChI=1S/C23H17F2N7O2/c1-23(2)15-14-17(29-21(15)33)27-19(28-18(14)30-22(23)34)16-12-7-11(24)8-26-20(12)32(31-16)9-10-5-3-4-6-13(10)25/h3-8,15H,9H2,1-2H3,(H2,27,28,29,30,33,34)/t15-/m1/s1
InChIKeyQXIITFGLDWZXEU-OAHLLOKOSA-N
MW461.43 g/mol
LogP3.23
Rot. Bonds3

About (4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione

(4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione (PubChem CID 169020918) has the molecular formula C23H17F2N7O2 and a molecular weight of 461.43 g/mol. Its IUPAC name is (4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-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-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione
PubChem CID169020918
Molecular FormulaC23H17F2N7O2
Molecular Weight461.43 g/mol
Exact Mass461.14
IUPAC Name(4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc3c2[C@@H]1C(=O)N3
InChIInChI=1S/C23H17F2N7O2/c1-23(2)15-14-17(29-21(15)33)27-19(28-18(14)30-22(23)34)16-12-7-11(24)8-26-20(12)32(31-16)9-10-5-3-4-6-13(10)25/h3-8,15H,9H2,1-2H3,(H2,27,28,29,30,33,34)/t15-/m1/s1
InChIKeyQXIITFGLDWZXEU-OAHLLOKOSA-N
XLogP3.23
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-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

(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
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
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
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
3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
CID 129243224
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 134313590
ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 169021000
5-(1,1-difluoro-2-hydroxyethyl)-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
CID 169021070
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

Frequently Asked Questions

What is the IUPAC name of (4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-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-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione (CID 169020918) is (4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-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-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-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-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc3c2[C@@H]1C(=O)N3.
What is the InChIKey of (4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione?
The InChIKey is QXIITFGLDWZXEU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H17F2N7O2/c1-23(2)15-14-17(29-21(15)33)27-19(28-18(14)30-22(23)34)16-12-7-11(24)8-26-20(12)32(31-16)9-10-5-3-4-6-13(10)25/h3-8,15H,9H2,1-2H3,(H2,27,28,29,30,33,34)/t15-/m1/s1.
What are the key properties of (4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione?
(4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione has a molecular weight of 461.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-10-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-3,6-dione is sourced from PubChem (CID 169020918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).