2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide

C34H39FN10O5 — CID 176509629

IUPAC2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2(CC(F)C2)C1
InChIInChI=1S/C34H39FN10O5/c1-4-22-29(42-9-10-43(24-6-5-23(24)42)33(49)28-30(47)18(2)37-17-38-28)31(48)27-32(41-45(40-27)21-7-8-36-26(11-21)50-3)44(22)16-25(46)39-20-14-34(15-20)12-19(35)13-34/h7-8,11,17,19-20,23-24,47H,4-6,9-10,12-16H2,1-3H3,(H,39,46)/t19?,20?,23-,24-,34?/m0/s1
InChIKeyQATYZSLEECZTLV-GJEOPKFGSA-N
MW686.75 g/mol
LogP2.24
Rot. Bonds8

About 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide

2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide (PubChem CID 176509629) has the molecular formula C34H39FN10O5 and a molecular weight of 686.75 g/mol. Its IUPAC name is 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide.

Molecular Properties

Compound Name2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide
PubChem CID176509629
Molecular FormulaC34H39FN10O5
Molecular Weight686.75 g/mol
Exact Mass686.31
IUPAC Name2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2(CC(F)C2)C1
InChIInChI=1S/C34H39FN10O5/c1-4-22-29(42-9-10-43(24-6-5-23(24)42)33(49)28-30(47)18(2)37-17-38-28)31(48)27-32(41-45(40-27)21-7-8-36-26(11-21)50-3)44(22)16-25(46)39-20-14-34(15-20)12-19(35)13-34/h7-8,11,17,19-20,23-24,47H,4-6,9-10,12-16H2,1-3H3,(H,39,46)/t19?,20?,23-,24-,34?/m0/s1
InChIKeyQATYZSLEECZTLV-GJEOPKFGSA-N
XLogP2.24
TPSA173.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.75
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide?
The IUPAC name of 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide (CID 176509629) is 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide.
What is the SMILES notation for 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide?
The canonical SMILES for 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2(CC(F)C2)C1.
What is the InChIKey of 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide?
The InChIKey is QATYZSLEECZTLV-GJEOPKFGSA-N. The full InChI is InChI=1S/C34H39FN10O5/c1-4-22-29(42-9-10-43(24-6-5-23(24)42)33(49)28-30(47)18(2)37-17-38-28)31(48)27-32(41-45(40-27)21-7-8-36-26(11-21)50-3)44(22)16-25(46)39-20-14-34(15-20)12-19(35)13-34/h7-8,11,17,19-20,23-24,47H,4-6,9-10,12-16H2,1-3H3,(H,39,46)/t19?,20?,23-,24-,34?/m0/s1.
What are the key properties of 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide?
2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide has a molecular weight of 686.75 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-2-(2-methoxy-4-pyridinyl)-7-oxotriazolo[4,5-b]pyridin-4-yl]-N-(2-fluorospiro[3.3]heptan-6-yl)acetamide is sourced from PubChem (CID 176509629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).