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

C21H22F3N9O3 — CID 140938753

IUPAC(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-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](CO)C(F)(F)F)ncc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C21H22F3N9O3/c1-10-4-5-12-15(26-10)30-31-16(12)29-20(36)33-11-3-2-6-32(8-11)13-7-25-17(28-18(13)33)19(35)27-14(9-34)21(22,23)24/h4-5,7,11,14,34H,2-3,6,8-9H2,1H3,(H,27,35)(H2,26,29,30,31,36)/t11-,14-/m0/s1
InChIKeyYBMFPPILHIOLTL-FZMZJTMJSA-N
MW505.46 g/mol
LogP1.73
Rot. Bonds4

About (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-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-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (PubChem CID 140938753) has the molecular formula C21H22F3N9O3 and a molecular weight of 505.46 g/mol. Its IUPAC name is (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-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-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide
PubChem CID140938753
Molecular FormulaC21H22F3N9O3
Molecular Weight505.46 g/mol
Exact Mass505.18
IUPAC Name(9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-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](CO)C(F)(F)F)ncc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C21H22F3N9O3/c1-10-4-5-12-15(26-10)30-31-16(12)29-20(36)33-11-3-2-6-32(8-11)13-7-25-17(28-18(13)33)19(35)27-14(9-34)21(22,23)24/h4-5,7,11,14,34H,2-3,6,8-9H2,1H3,(H,27,35)(H2,26,29,30,31,36)/t11-,14-/m0/s1
InChIKeyYBMFPPILHIOLTL-FZMZJTMJSA-N
XLogP1.73
TPSA152.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-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
US10336761, Example 319
CID 126484293
1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379498
1-[1-(2-hydroxyacetyl)piperidin-4-yl]-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379524
1-[1-(2-methoxyacetyl)piperidin-4-yl]-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379589
1-[1-(2-hydroxyacetyl)piperidin-4-yl]-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379601
1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379630
1-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(1H-pyrazolo[3,4-b]pyridin-5-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 67348733
US9593097, Example 167
CID 121409083
US9593097, Example 46
CID 121409188
US9593097, Example 166
CID 121409245
US9593097, Example 370
CID 121409624

Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-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-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide (CID 140938753) is (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-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 (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-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-[(2S)-1,1,1-trifluoro-3-hydroxypropan-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](CO)C(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-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5,8-dicarboxamide?
The InChIKey is YBMFPPILHIOLTL-FZMZJTMJSA-N. The full InChI is InChI=1S/C21H22F3N9O3/c1-10-4-5-12-15(26-10)30-31-16(12)29-20(36)33-11-3-2-6-32(8-11)13-7-25-17(28-18(13)33)19(35)27-14(9-34)21(22,23)24/h4-5,7,11,14,34H,2-3,6,8-9H2,1H3,(H,27,35)(H2,26,29,30,31,36)/t11-,14-/m0/s1.
What are the key properties of (9S)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-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-[(2S)-1,1,1-trifluoro-3-hydroxypropan-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 505.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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-[(2S)-1,1,1-trifluoro-3-hydroxypropan-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 140938753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).