(9S)-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 121359419

IUPAC(9S)-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
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)N[C@H](C)C(F)(F)F)ncc4N4CCC[C@H]3C4)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-NEPJUHHUSA-N
MW489.46 g/mol
LogP2.76
Rot. Bonds3

About (9S)-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

(9S)-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 121359419) has the molecular formula C21H22F3N9O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is (9S)-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 Name(9S)-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 CID121359419
Molecular FormulaC21H22F3N9O2
Molecular Weight489.46 g/mol
Exact Mass489.18
IUPAC Name(9S)-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
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)N[C@H](C)C(F)(F)F)ncc4N4CCC[C@H]3C4)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-NEPJUHHUSA-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 (9S)-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

(9S)-8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid
CID 121351651
methyl 8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylate
CID 121359315
(9S)-8-N-[6-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-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 135370619
8-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-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 140938707
8-N-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824620
(9S)-5-(2-cyclopropylacetyl)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-N-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 159142883
methyl 8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 121357822
8-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824693
1-ethyl-5-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-7-N-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5,7-dicarboxamide
CID 137490629
(9S)-8-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrazin-2-yl]-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
CID 137479352
(9S)-5-(6-methyl-3-pyridinyl)-N-pyridazin-3-yl-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969300
(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
CID 158755030

Frequently Asked Questions

What is the IUPAC name of (9S)-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 (9S)-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 121359419) is (9S)-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 (9S)-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 (9S)-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)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-[(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-NEPJUHHUSA-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 (9S)-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?
(9S)-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 (9S)-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 121359419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).