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

C21H20F2N8O2 — CID 121358090

IUPAC5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NC5CC5(F)F)ccc4N4CCC3C4)n[nH]c2n1
InChIInChI=1S/C21H20F2N8O2/c1-10-2-3-12-16(24-10)28-29-17(12)27-20(33)31-11-6-7-30(9-11)14-5-4-13(25-18(14)31)19(32)26-15-8-21(15,22)23/h2-5,11,15H,6-9H2,1H3,(H,26,32)(H2,24,27,28,29,33)
InChIKeyORRCZISNACTMOU-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.43
Rot. Bonds3

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

5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121358090) has the molecular formula C21H20F2N8O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is 5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121358090
Molecular FormulaC21H20F2N8O2
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC Name5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NC5CC5(F)F)ccc4N4CCC3C4)n[nH]c2n1
InChIInChI=1S/C21H20F2N8O2/c1-10-2-3-12-16(24-10)28-29-17(12)27-20(33)31-11-6-7-30(9-11)14-5-4-13(25-18(14)31)19(32)26-15-8-21(15,22)23/h2-5,11,15H,6-9H2,1H3,(H,26,32)(H2,24,27,28,29,33)
InChIKeyORRCZISNACTMOU-UHFFFAOYSA-N
XLogP2.43
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-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 5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 121358090) is 5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-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)NC5CC5(F)F)ccc4N4CCC3C4)n[nH]c2n1.
What is the InChIKey of 5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is ORRCZISNACTMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O2/c1-10-2-3-12-16(24-10)28-29-17(12)27-20(33)31-11-6-7-30(9-11)14-5-4-13(25-18(14)31)19(32)26-15-8-21(15,22)23/h2-5,11,15H,6-9H2,1H3,(H,26,32)(H2,24,27,28,29,33).
What are the key properties of 5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 454.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121358090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).