(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

C23H18F3N7O — CID 169020999

IUPAC(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
SMILESC[C@@]12CCNc3nc(-c4nn(Cc5c(F)cccc5F)c5ncc(F)cc45)nc(c31)NC(=O)C2
InChIInChI=1S/C23H18F3N7O/c1-23-5-6-27-19-17(23)20(29-16(34)8-23)31-21(30-19)18-12-7-11(24)9-28-22(12)33(32-18)10-13-14(25)3-2-4-15(13)26/h2-4,7,9H,5-6,8,10H2,1H3,(H2,27,29,30,31,34)/t23-/m0/s1
InChIKeyUHYOZQMQTACZLN-QHCPKHFHSA-N
MW465.44 g/mol
LogP3.77
Rot. Bonds3

About (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

(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 (PubChem CID 169020999) has the molecular formula C23H18F3N7O and a molecular weight of 465.44 g/mol. Its IUPAC name is (9S)-3-[1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one.

Molecular Properties

Compound Name(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
PubChem CID169020999
Molecular FormulaC23H18F3N7O
Molecular Weight465.44 g/mol
Exact Mass465.15
IUPAC Name(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
SMILESC[C@@]12CCNc3nc(-c4nn(Cc5c(F)cccc5F)c5ncc(F)cc45)nc(c31)NC(=O)C2
InChIInChI=1S/C23H18F3N7O/c1-23-5-6-27-19-17(23)20(29-16(34)8-23)31-21(30-19)18-12-7-11(24)9-28-22(12)33(32-18)10-13-14(25)3-2-4-15(13)26/h2-4,7,9H,5-6,8,10H2,1H3,(H2,27,29,30,31,34)/t23-/m0/s1
InChIKeyUHYOZQMQTACZLN-QHCPKHFHSA-N
XLogP3.77
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.77
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-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one with MolForge

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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-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one?
The IUPAC name of (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) is (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.
What is the SMILES notation for (9S)-3-[1-[(2,6-difluorophenyl)methyl]-5-fluoropyrazolo[5,4-b]pyridin-3-yl]-9-methyl-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one?
The canonical SMILES for (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 is C[C@@]12CCNc3nc(-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-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one?
The InChIKey is UHYOZQMQTACZLN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18F3N7O/c1-23-5-6-27-19-17(23)20(29-16(34)8-23)31-21(30-19)18-12-7-11(24)9-28-22(12)33(32-18)10-13-14(25)3-2-4-15(13)26/h2-4,7,9H,5-6,8,10H2,1H3,(H2,27,29,30,31,34)/t23-/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-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one?
(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 has a molecular weight of 465.44 g/mol, XLogP of 3.77, 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-2,4,6,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-7-one is sourced from PubChem (CID 169020999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).