2-[6-[(1S,6S)-5-[2-(difluoromethoxy)pyridine-3-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

C35H42F2N8O5 — CID 176509767

IUPAC2-[6-[(1S,6S)-5-[2-(difluoromethoxy)pyridine-3-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)c3cccnc3OC(F)F)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C35H42F2N8O5/c1-4-23-28(42-12-13-43(25-8-7-24(25)42)32(48)22-6-5-11-38-31(22)50-33(36)37)29(47)27-30(41-45(40-27)21-9-14-49-15-10-21)44(23)16-26(46)39-35-17-34(18-35,19-35)20(2)3/h5-6,9,11,20,24-25,33H,4,7-8,10,12-19H2,1-3H3,(H,39,46)/t24-,25-,34?,35?/m0/s1
InChIKeyWAWDUMSZKYBVRS-GULDMBDQSA-N
MW692.77 g/mol
LogP3.60
Rot. Bonds10

About 2-[6-[(1S,6S)-5-[2-(difluoromethoxy)pyridine-3-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-[2-(difluoromethoxy)pyridine-3-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 176509767) has the molecular formula C35H42F2N8O5 and a molecular weight of 692.77 g/mol. Its IUPAC name is 2-[6-[(1S,6S)-5-[2-(difluoromethoxy)pyridine-3-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-[2-(difluoromethoxy)pyridine-3-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 CID176509767
Molecular FormulaC35H42F2N8O5
Molecular Weight692.77 g/mol
Exact Mass692.32
IUPAC Name2-[6-[(1S,6S)-5-[2-(difluoromethoxy)pyridine-3-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)c3cccnc3OC(F)F)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C(C)C)(C1)C2
InChIInChI=1S/C35H42F2N8O5/c1-4-23-28(42-12-13-43(25-8-7-24(25)42)32(48)22-6-5-11-38-31(22)50-33(36)37)29(47)27-30(41-45(40-27)21-9-14-49-15-10-21)44(23)16-26(46)39-35-17-34(18-35,19-35)20(2)3/h5-6,9,11,20,24-25,33H,4,7-8,10,12-19H2,1-3H3,(H,39,46)/t24-,25-,34?,35?/m0/s1
InChIKeyWAWDUMSZKYBVRS-GULDMBDQSA-N
XLogP3.60
TPSA136.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[6-[(1S,6S)-5-[2-(difluoromethoxy)pyridine-3-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-[2-(difluoromethoxy)pyridine-3-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-[2-(difluoromethoxy)pyridine-3-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 176509767) is 2-[6-[(1S,6S)-5-[2-(difluoromethoxy)pyridine-3-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-[2-(difluoromethoxy)pyridine-3-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-[2-(difluoromethoxy)pyridine-3-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)c3cccnc3OC(F)F)[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-[2-(difluoromethoxy)pyridine-3-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 WAWDUMSZKYBVRS-GULDMBDQSA-N. The full InChI is InChI=1S/C35H42F2N8O5/c1-4-23-28(42-12-13-43(25-8-7-24(25)42)32(48)22-6-5-11-38-31(22)50-33(36)37)29(47)27-30(41-45(40-27)21-9-14-49-15-10-21)44(23)16-26(46)39-35-17-34(18-35,19-35)20(2)3/h5-6,9,11,20,24-25,33H,4,7-8,10,12-19H2,1-3H3,(H,39,46)/t24-,25-,34?,35?/m0/s1.
What are the key properties of 2-[6-[(1S,6S)-5-[2-(difluoromethoxy)pyridine-3-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-[2-(difluoromethoxy)pyridine-3-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 692.77 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1S,6S)-5-[2-(difluoromethoxy)pyridine-3-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 176509767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).