(9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C22H20N8O — CID 118107156

IUPAC(9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccc4[nH]ncc4n2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C22H20N8O/c1-13-10-14(6-8-23-13)16-2-4-19-21(26-16)30(15-7-9-29(19)12-15)22(31)27-20-5-3-17-18(25-20)11-24-28-17/h2-6,8,10-11,15H,7,9,12H2,1H3,(H,24,28)(H,25,27,31)/t15-/m0/s1
InChIKeyKWHZUNQTKZBIKH-HNNXBMFYSA-N
MW412.46 g/mol
LogP3.35
Rot. Bonds2

About (9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107156) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is (9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107156
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name(9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccc4[nH]ncc4n2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C22H20N8O/c1-13-10-14(6-8-23-13)16-2-4-19-21(26-16)30(15-7-9-29(19)12-15)22(31)27-20-5-3-17-18(25-20)11-24-28-17/h2-6,8,10-11,15H,7,9,12H2,1H3,(H,24,28)(H,25,27,31)/t15-/m0/s1
InChIKeyKWHZUNQTKZBIKH-HNNXBMFYSA-N
XLogP3.35
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

5-(2-methyl-4-pyridinyl)-N-[4-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350718
(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969301
N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675798
N-[4-(1-methylpyrazol-3-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121359655
(9S)-5-(2-methyl-4-pyridinyl)-N-(6-propan-2-ylpyrazin-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106992
(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121359593
(9R)-5-(2-methyl-4-pyridinyl)-N-[4-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350460
N-(5-bromo-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 148989448
(9R)-5-[2-(methylamino)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 163685224
N-[4-[(E)-5,5-dimethylhex-2-en-3-yl]-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 145083449
(9S)-N-(1H-indazol-5-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;methane;(9S)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;1H-pyrazolo[3,4-b]pyridin-5-amine
CID 159140883
(9S)-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-4-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350699

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107156) is (9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-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-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccc4[nH]ncc4n2)[C@H]2CCN3C2)ccn1.
What is the InChIKey of (9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is KWHZUNQTKZBIKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-13-10-14(6-8-23-13)16-2-4-19-21(26-16)30(15-7-9-29(19)12-15)22(31)27-20-5-3-17-18(25-20)11-24-28-17/h2-6,8,10-11,15H,7,9,12H2,1H3,(H,24,28)(H,25,27,31)/t15-/m0/s1.
What are the key properties of (9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-methyl-4-pyridinyl)-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).