(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C20H19F3N8O2 — CID 121357982

IUPAC(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C20H19F3N8O2/c1-10-2-3-12-15(25-10)28-29-16(12)27-19(33)31-11-6-7-30(8-11)14-5-4-13(26-17(14)31)18(32)24-9-20(21,22)23/h2-5,11H,6-9H2,1H3,(H,24,32)(H2,25,27,28,29,33)/t11-/m0/s1
InChIKeyRKLIVXJTTKZKAQ-NSHDSACASA-N
MW460.42 g/mol
LogP2.58
Rot. Bonds3

About (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121357982) has the molecular formula C20H19F3N8O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121357982
Molecular FormulaC20H19F3N8O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C20H19F3N8O2/c1-10-2-3-12-15(25-10)28-29-16(12)27-19(33)31-11-6-7-30(8-11)14-5-4-13(26-17(14)31)18(32)24-9-20(21,22)23/h2-5,11H,6-9H2,1H3,(H,24,32)(H2,25,27,28,29,33)/t11-/m0/s1
InChIKeyRKLIVXJTTKZKAQ-NSHDSACASA-N
XLogP2.58
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121357982) is (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.
What is the InChIKey of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is RKLIVXJTTKZKAQ-NSHDSACASA-N. The full InChI is InChI=1S/C20H19F3N8O2/c1-10-2-3-12-15(25-10)28-29-16(12)27-19(33)31-11-6-7-30(8-11)14-5-4-13(26-17(14)31)18(32)24-9-20(21,22)23/h2-5,11H,6-9H2,1H3,(H,24,32)(H2,25,27,28,29,33)/t11-/m0/s1.
What are the key properties of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 460.42 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121357982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).