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[2.3]hexan-5-yl)acetamide

C33H37FN10O5 — CID 176509648

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[2.3]hexan-5-yl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2(C1)CC2F
InChIInChI=1S/C33H37FN10O5/c1-4-20-28(41-9-10-42(22-6-5-21(22)41)32(48)27-29(46)17(2)36-16-37-27)30(47)26-31(40-44(39-26)19-7-8-35-25(11-19)49-3)43(20)15-24(45)38-18-12-33(13-18)14-23(33)34/h7-8,11,16,18,21-23,46H,4-6,9-10,12-15H2,1-3H3,(H,38,45)/t18?,21-,22-,23?,33?/m0/s1
InChIKeyQOIBBQUCGJPZHW-DIBPFXKFSA-N
MW672.72 g/mol
LogP1.85
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[2.3]hexan-5-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[2.3]hexan-5-yl)acetamide (PubChem CID 176509648) has the molecular formula C33H37FN10O5 and a molecular weight of 672.72 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[2.3]hexan-5-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[2.3]hexan-5-yl)acetamide
PubChem CID176509648
Molecular FormulaC33H37FN10O5
Molecular Weight672.72 g/mol
Exact Mass672.29
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[2.3]hexan-5-yl)acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2(C1)CC2F
InChIInChI=1S/C33H37FN10O5/c1-4-20-28(41-9-10-42(22-6-5-21(22)41)32(48)27-29(46)17(2)36-16-37-27)30(47)26-31(40-44(39-26)19-7-8-35-25(11-19)49-3)43(20)15-24(45)38-18-12-33(13-18)14-23(33)34/h7-8,11,16,18,21-23,46H,4-6,9-10,12-15H2,1-3H3,(H,38,45)/t18?,21-,22-,23?,33?/m0/s1
InChIKeyQOIBBQUCGJPZHW-DIBPFXKFSA-N
XLogP1.85
TPSA173.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.72
LogP ≤ 51.85
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[2.3]hexan-5-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[2.3]hexan-5-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[2.3]hexan-5-yl)acetamide (CID 176509648) 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[2.3]hexan-5-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[2.3]hexan-5-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[2.3]hexan-5-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(C1)CC2F.
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[2.3]hexan-5-yl)acetamide?
The InChIKey is QOIBBQUCGJPZHW-DIBPFXKFSA-N. The full InChI is InChI=1S/C33H37FN10O5/c1-4-20-28(41-9-10-42(22-6-5-21(22)41)32(48)27-29(46)17(2)36-16-37-27)30(47)26-31(40-44(39-26)19-7-8-35-25(11-19)49-3)43(20)15-24(45)38-18-12-33(13-18)14-23(33)34/h7-8,11,16,18,21-23,46H,4-6,9-10,12-15H2,1-3H3,(H,38,45)/t18?,21-,22-,23?,33?/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[2.3]hexan-5-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[2.3]hexan-5-yl)acetamide has a molecular weight of 672.72 g/mol, XLogP of 1.85, 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[2.3]hexan-5-yl)acetamide is sourced from PubChem (CID 176509648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).