N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide

C36H42F2N10O5 — CID 176509647

IUPACN-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2(CCC(F)(F)CC2)C1
InChIInChI=1S/C36H42F2N10O5/c1-4-23-30(45-13-14-46(25-6-5-24(25)45)34(52)29-31(50)20(2)40-19-41-29)32(51)28-33(44-48(43-28)22-7-12-39-27(15-22)53-3)47(23)18-26(49)42-21-16-35(17-21)8-10-36(37,38)11-9-35/h7,12,15,19,21,24-25,50H,4-6,8-11,13-14,16-18H2,1-3H3,(H,42,49)/t24-,25-/m0/s1
InChIKeyOBAKHBKBPFUGTJ-DQEYMECFSA-N
MW732.79 g/mol
LogP3.32
Rot. Bonds8

About N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide

N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide (PubChem CID 176509647) has the molecular formula C36H42F2N10O5 and a molecular weight of 732.79 g/mol. Its IUPAC name is N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide.

Molecular Properties

Compound NameN-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide
PubChem CID176509647
Molecular FormulaC36H42F2N10O5
Molecular Weight732.79 g/mol
Exact Mass732.33
IUPAC NameN-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide
SMILESCCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2(CCC(F)(F)CC2)C1
InChIInChI=1S/C36H42F2N10O5/c1-4-23-30(45-13-14-46(25-6-5-24(25)45)34(52)29-31(50)20(2)40-19-41-29)32(51)28-33(44-48(43-28)22-7-12-39-27(15-22)53-3)47(23)18-26(49)42-21-16-35(17-21)8-10-36(37,38)11-9-35/h7,12,15,19,21,24-25,50H,4-6,8-11,13-14,16-18H2,1-3H3,(H,42,49)/t24-,25-/m0/s1
InChIKeyOBAKHBKBPFUGTJ-DQEYMECFSA-N
XLogP3.32
TPSA173.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide?
The IUPAC name of N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide (CID 176509647) is N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide.
What is the SMILES notation for N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide?
The canonical SMILES for N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nn(-c3ccnc(OC)c3)nc2n1CC(=O)NC1CC2(CCC(F)(F)CC2)C1.
What is the InChIKey of N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide?
The InChIKey is OBAKHBKBPFUGTJ-DQEYMECFSA-N. The full InChI is InChI=1S/C36H42F2N10O5/c1-4-23-30(45-13-14-46(25-6-5-24(25)45)34(52)29-31(50)20(2)40-19-41-29)32(51)28-33(44-48(43-28)22-7-12-39-27(15-22)53-3)47(23)18-26(49)42-21-16-35(17-21)8-10-36(37,38)11-9-35/h7,12,15,19,21,24-25,50H,4-6,8-11,13-14,16-18H2,1-3H3,(H,42,49)/t24-,25-/m0/s1.
What are the key properties of N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide?
N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide has a molecular weight of 732.79 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-difluorospiro[3.5]nonan-2-yl)-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]acetamide is sourced from PubChem (CID 176509647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).