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

C20H20F3N9O2 — CID 121359418

IUPAC(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ncc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C20H20F3N9O2/c1-10-4-5-12-14(26-10)29-30-15(12)28-19(34)32-11-3-2-6-31(8-11)13-7-24-16(27-17(13)32)18(33)25-9-20(21,22)23/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,25,33)(H2,26,28,29,30,34)/t11-/m0/s1
InChIKeyFVWYPCMBXPXPBU-NSHDSACASA-N
MW475.44 g/mol
LogP2.37
Rot. Bonds3

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

(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 121359418) has the molecular formula C20H20F3N9O2 and a molecular weight of 475.44 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)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-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)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
PubChem CID121359418
Molecular FormulaC20H20F3N9O2
Molecular Weight475.44 g/mol
Exact Mass475.17
IUPAC Name(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ncc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C20H20F3N9O2/c1-10-4-5-12-14(26-10)29-30-15(12)28-19(34)32-11-3-2-6-31(8-11)13-7-24-16(27-17(13)32)18(33)25-9-20(21,22)23/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,25,33)(H2,26,28,29,30,34)/t11-/m0/s1
InChIKeyFVWYPCMBXPXPBU-NSHDSACASA-N
XLogP2.37
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-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)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-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)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (CID 121359418) is (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-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)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-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)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)NCC(F)(F)F)ncc4N4CCC[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)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The InChIKey is FVWYPCMBXPXPBU-NSHDSACASA-N. The full InChI is InChI=1S/C20H20F3N9O2/c1-10-4-5-12-14(26-10)29-30-15(12)28-19(34)32-11-3-2-6-31(8-11)13-7-24-16(27-17(13)32)18(33)25-9-20(21,22)23/h4-5,7,11H,2-3,6,8-9H2,1H3,(H,25,33)(H2,26,28,29,30,34)/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)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-(2,2,2-trifluoroethyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 475.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 121359418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).