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

C22H22F2N8O2 — CID 137479277

IUPAC(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NC5CC5(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H22F2N8O2/c1-11-4-5-13-17(25-11)29-30-18(13)28-21(34)32-12-3-2-8-31(10-12)15-7-6-14(26-19(15)32)20(33)27-16-9-22(16,23)24/h4-7,12,16H,2-3,8-10H2,1H3,(H,27,33)(H2,25,28,29,30,34)/t12-,16?/m0/s1
InChIKeyWBGVLYUDJZRPAP-HKALDPMFSA-N
MW468.47 g/mol
LogP2.82
Rot. Bonds3

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

(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 137479277) has the molecular formula C22H22F2N8O2 and a molecular weight of 468.47 g/mol. Its IUPAC name is (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID137479277
Molecular FormulaC22H22F2N8O2
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Name(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ccc2c(NC(=O)N3c4nc(C(=O)NC5CC5(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1
InChIInChI=1S/C22H22F2N8O2/c1-11-4-5-13-17(25-11)29-30-18(13)28-21(34)32-12-3-2-8-31(10-12)15-7-6-14(26-19(15)32)20(33)27-16-9-22(16,23)24/h4-7,12,16H,2-3,8-10H2,1H3,(H,27,33)(H2,25,28,29,30,34)/t12-,16?/m0/s1
InChIKeyWBGVLYUDJZRPAP-HKALDPMFSA-N
XLogP2.82
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (CID 137479277) is (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)NC5CC5(F)F)ccc4N4CCC[C@H]3C4)n[nH]c2n1.
What is the InChIKey of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is WBGVLYUDJZRPAP-HKALDPMFSA-N. The full InChI is InChI=1S/C22H22F2N8O2/c1-11-4-5-13-17(25-11)29-30-18(13)28-21(34)32-12-3-2-8-31(10-12)15-7-6-14(26-19(15)32)20(33)27-16-9-22(16,23)24/h4-7,12,16H,2-3,8-10H2,1H3,(H,27,33)(H2,25,28,29,30,34)/t12-,16?/m0/s1.
What are the key properties of (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 468.47 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-N-(2,2-difluorocyclopropyl)-8-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 137479277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).