(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide

C22H23F3N8O2 — CID 121351664

IUPAC(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide
SMILESCc1ccc2c(N3c4nc(C(=O)N[C@H](C)C(F)(F)F)c(C(N)=O)cc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H23F3N8O2/c1-10-5-6-13-18(27-10)30-31-19(13)33-12-4-3-7-32(9-12)15-8-14(17(26)34)16(29-20(15)33)21(35)28-11(2)22(23,24)25/h5-6,8,11-12H,3-4,7,9H2,1-2H3,(H2,26,34)(H,28,35)(H,27,30,31)/t11-,12+/m1/s1
InChIKeyKFVGQDOCVQFBSC-NEPJUHHUSA-N
MW488.47 g/mol
LogP2.56
Rot. Bonds4

About (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide

(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide (PubChem CID 121351664) has the molecular formula C22H23F3N8O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide
PubChem CID121351664
Molecular FormulaC22H23F3N8O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC Name(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide
SMILESCc1ccc2c(N3c4nc(C(=O)N[C@H](C)C(F)(F)F)c(C(N)=O)cc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H23F3N8O2/c1-10-5-6-13-18(27-10)30-31-19(13)33-12-4-3-7-32(9-12)15-8-14(17(26)34)16(29-20(15)33)21(35)28-11(2)22(23,24)25/h5-6,8,11-12H,3-4,7,9H2,1-2H3,(H2,26,34)(H,28,35)(H,27,30,31)/t11-,12+/m1/s1
InChIKeyKFVGQDOCVQFBSC-NEPJUHHUSA-N
XLogP2.56
TPSA133.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?
The IUPAC name of (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide (CID 121351664) is (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide.
What is the SMILES notation for (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?
The canonical SMILES for (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide is Cc1ccc2c(N3c4nc(C(=O)N[C@H](C)C(F)(F)F)c(C(N)=O)cc4N4CCC[C@H]3C4)n[nH]c2n1.
What is the InChIKey of (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?
The InChIKey is KFVGQDOCVQFBSC-NEPJUHHUSA-N. The full InChI is InChI=1S/C22H23F3N8O2/c1-10-5-6-13-18(27-10)30-31-19(13)33-12-4-3-7-32(9-12)15-8-14(17(26)34)16(29-20(15)33)21(35)28-11(2)22(23,24)25/h5-6,8,11-12H,3-4,7,9H2,1-2H3,(H2,26,34)(H,28,35)(H,27,30,31)/t11-,12+/m1/s1.
What are the key properties of (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide?
(9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide has a molecular weight of 488.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,5-dicarboxamide is sourced from PubChem (CID 121351664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).