2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide

C36H43N9O5 — CID 176509730

IUPAC2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(C#N)cncc3OC)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C36H43N9O5/c1-5-24-31(42-10-11-43(26-7-6-25(26)42)34(48)29-22(14-37)15-38-16-27(29)49-4)32(47)30-33(41-45(40-30)23-8-12-50-13-9-23)44(24)17-28(46)39-36-18-35(19-36,20-36)21(2)3/h8,15-16,21,25-26H,5-7,9-13,17-20H2,1-4H3,(H,39,46)/t25-,26-,35?,36?/m0/s1
InChIKeyCWBIDMSRFOTRTM-HYMYSCBXSA-N
MW681.80 g/mol
LogP2.88
Rot. Bonds9

About 2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide

2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (PubChem CID 176509730) has the molecular formula C36H43N9O5 and a molecular weight of 681.80 g/mol. Its IUPAC name is 2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide.

Molecular Properties

Compound Name2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
PubChem CID176509730
Molecular FormulaC36H43N9O5
Molecular Weight681.80 g/mol
Exact Mass681.34
IUPAC Name2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(C#N)cncc3OC)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C36H43N9O5/c1-5-24-31(42-10-11-43(26-7-6-25(26)42)34(48)29-22(14-37)15-38-16-27(29)49-4)32(47)30-33(41-45(40-30)23-8-12-50-13-9-23)44(24)17-28(46)39-36-18-35(19-36,20-36)21(2)3/h8,15-16,21,25-26H,5-7,9-13,17-20H2,1-4H3,(H,39,46)/t25-,26-,35?,36?/m0/s1
InChIKeyCWBIDMSRFOTRTM-HYMYSCBXSA-N
XLogP2.88
TPSA160.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.80
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The IUPAC name of 2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide (CID 176509730) is 2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide.
What is the SMILES notation for 2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The canonical SMILES for 2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide is CCc1c(N2CCN(C(=O)c3c(C#N)cncc3OC)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2.
What is the InChIKey of 2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
The InChIKey is CWBIDMSRFOTRTM-HYMYSCBXSA-N. The full InChI is InChI=1S/C36H43N9O5/c1-5-24-31(42-10-11-43(26-7-6-25(26)42)34(48)29-22(14-37)15-38-16-27(29)49-4)32(47)30-33(41-45(40-30)23-8-12-50-13-9-23)44(24)17-28(46)39-36-18-35(19-36,20-36)21(2)3/h8,15-16,21,25-26H,5-7,9-13,17-20H2,1-4H3,(H,39,46)/t25-,26-,35?,36?/m0/s1.
What are the key properties of 2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide?
2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide has a molecular weight of 681.80 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1S,6S)-5-(3-cyano-5-methoxypyridine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)acetamide is sourced from PubChem (CID 176509730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).