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

C21H22F3N9O2 — CID 140938808

IUPAC8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)N[C@H](C)C(F)(F)F)ncc4N4CCCC3C4)n[nH]c2n1
InChIInChI=1S/C21H22F3N9O2/c1-10-5-6-13-15(26-10)30-31-16(13)29-20(35)33-12-4-3-7-32(9-12)14-8-25-17(28-18(14)33)19(34)27-11(2)21(22,23)24/h5-6,8,11-12H,3-4,7,9H2,1-2H3,(H,27,34)(H2,26,29,30,31,35)/t11-,12?/m1/s1
InChIKeyZKRYPIIRKKCDLO-JHJMLUEUSA-N
MW489.46 g/mol
LogP2.76
Rot. Bonds3

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

8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 140938808) has the molecular formula C21H22F3N9O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is 8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
PubChem CID140938808
Molecular FormulaC21H22F3N9O2
Molecular Weight489.46 g/mol
Exact Mass489.18
IUPAC Name8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)N[C@H](C)C(F)(F)F)ncc4N4CCCC3C4)n[nH]c2n1
InChIInChI=1S/C21H22F3N9O2/c1-10-5-6-13-15(26-10)30-31-16(13)29-20(35)33-12-4-3-7-32(9-12)14-8-25-17(28-18(14)33)19(34)27-11(2)21(22,23)24/h5-6,8,11-12H,3-4,7,9H2,1-2H3,(H,27,34)(H2,26,29,30,31,35)/t11-,12?/m1/s1
InChIKeyZKRYPIIRKKCDLO-JHJMLUEUSA-N
XLogP2.76
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(1-acetylpiperidin-4-yl)-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379501
3-ethyl-7-[[4-(1H-pyrazolo[5,4-b]pyridin-6-yl)piperazin-1-yl]methyl]-1H-1,5-naphthyridin-2-one
CID 168271645
4-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperazin-2-one
CID 71253507
US11111247, Example 5
CID 146448865
US11111247, Example 8
CID 146449040
3-methyl-1-(1-methylpiperidin-4-yl)-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379526
1-(1-acetylpiperidin-4-yl)-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379594
3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrazine-2-carboxamide
CID 118893891
US9593097, Example 167
CID 121409083
US9593097, Example 166
CID 121409245
US9593097, Example 314
CID 121409617
US9593097, Example 370
CID 121409624

Frequently Asked Questions

What is the IUPAC name of 8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The IUPAC name of 8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (CID 140938808) is 8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The canonical SMILES for 8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-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)N[C@H](C)C(F)(F)F)ncc4N4CCCC3C4)n[nH]c2n1.
What is the InChIKey of 8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The InChIKey is ZKRYPIIRKKCDLO-JHJMLUEUSA-N. The full InChI is InChI=1S/C21H22F3N9O2/c1-10-5-6-13-15(26-10)30-31-16(13)29-20(35)33-12-4-3-7-32(9-12)14-8-25-17(28-18(14)33)19(34)27-11(2)21(22,23)24/h5-6,8,11-12H,3-4,7,9H2,1-2H3,(H,27,34)(H2,26,29,30,31,35)/t11-,12?/m1/s1.
What are the key properties of 8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide has a molecular weight of 489.46 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide is sourced from PubChem (CID 140938808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).