(9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H17N7O — CID 118125332

IUPAC(9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESN#Cc1ccc(-c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)cn1
InChIInChI=1S/C21H17N7O/c22-11-15-5-4-14(12-24-15)17-6-7-18-20(25-17)28(16-8-10-27(18)13-16)21(29)26-19-3-1-2-9-23-19/h1-7,9,12,16H,8,10,13H2,(H,23,26,29)/t16-/m0/s1
InChIKeyZAOUAGAQVDIWPG-INIZCTEOSA-N
MW383.42 g/mol
LogP3.04
Rot. Bonds2

About (9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118125332) has the molecular formula C21H17N7O and a molecular weight of 383.42 g/mol. Its IUPAC name is (9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118125332
Molecular FormulaC21H17N7O
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name(9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESN#Cc1ccc(-c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)cn1
InChIInChI=1S/C21H17N7O/c22-11-15-5-4-14(12-24-15)17-6-7-18-20(25-17)28(16-8-10-27(18)13-16)21(29)26-19-3-1-2-9-23-19/h1-7,9,12,16H,8,10,13H2,(H,23,26,29)/t16-/m0/s1
InChIKeyZAOUAGAQVDIWPG-INIZCTEOSA-N
XLogP3.04
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118125332) is (9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is N#Cc1ccc(-c2ccc3c(n2)N(C(=O)Nc2ccccn2)[C@H]2CCN3C2)cn1.
What is the InChIKey of (9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is ZAOUAGAQVDIWPG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17N7O/c22-11-15-5-4-14(12-24-15)17-6-7-18-20(25-17)28(16-8-10-27(18)13-16)21(29)26-19-3-1-2-9-23-19/h1-7,9,12,16H,8,10,13H2,(H,23,26,29)/t16-/m0/s1.
What are the key properties of (9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(6-cyano-3-pyridinyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118125332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).