N-(2,2-difluorospiro[2.5]octan-6-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

C35H40F2N10O5 — CID 176509646

IUPACN-(2,2-difluorospiro[2.5]octan-6-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)NC1CCC2(CC1)CC2(F)F
InChIInChI=1S/C35H40F2N10O5/c1-4-22-29(44-13-14-45(24-6-5-23(24)44)33(51)28-30(49)19(2)39-18-40-28)31(50)27-32(43-47(42-27)21-9-12-38-26(15-21)52-3)46(22)16-25(48)41-20-7-10-34(11-8-20)17-35(34,36)37/h9,12,15,18,20,23-24,49H,4-8,10-11,13-14,16-17H2,1-3H3,(H,41,48)/t20?,23-,24-,34?/m0/s1
InChIKeyASBWWZQPJAIKQQ-GEPHYZCJSA-N
MW718.77 g/mol
LogP2.93
Rot. Bonds8

About N-(2,2-difluorospiro[2.5]octan-6-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-(2,2-difluorospiro[2.5]octan-6-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 176509646) has the molecular formula C35H40F2N10O5 and a molecular weight of 718.77 g/mol. Its IUPAC name is N-(2,2-difluorospiro[2.5]octan-6-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-(2,2-difluorospiro[2.5]octan-6-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 CID176509646
Molecular FormulaC35H40F2N10O5
Molecular Weight718.77 g/mol
Exact Mass718.32
IUPAC NameN-(2,2-difluorospiro[2.5]octan-6-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)NC1CCC2(CC1)CC2(F)F
InChIInChI=1S/C35H40F2N10O5/c1-4-22-29(44-13-14-45(24-6-5-23(24)44)33(51)28-30(49)19(2)39-18-40-28)31(50)27-32(43-47(42-27)21-9-12-38-26(15-21)52-3)46(22)16-25(48)41-20-7-10-34(11-8-20)17-35(34,36)37/h9,12,15,18,20,23-24,49H,4-8,10-11,13-14,16-17H2,1-3H3,(H,41,48)/t20?,23-,24-,34?/m0/s1
InChIKeyASBWWZQPJAIKQQ-GEPHYZCJSA-N
XLogP2.93
TPSA173.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluorospiro[2.5]octan-6-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-(2,2-difluorospiro[2.5]octan-6-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 176509646) is N-(2,2-difluorospiro[2.5]octan-6-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-(2,2-difluorospiro[2.5]octan-6-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-(2,2-difluorospiro[2.5]octan-6-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)NC1CCC2(CC1)CC2(F)F.
What is the InChIKey of N-(2,2-difluorospiro[2.5]octan-6-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 ASBWWZQPJAIKQQ-GEPHYZCJSA-N. The full InChI is InChI=1S/C35H40F2N10O5/c1-4-22-29(44-13-14-45(24-6-5-23(24)44)33(51)28-30(49)19(2)39-18-40-28)31(50)27-32(43-47(42-27)21-9-12-38-26(15-21)52-3)46(22)16-25(48)41-20-7-10-34(11-8-20)17-35(34,36)37/h9,12,15,18,20,23-24,49H,4-8,10-11,13-14,16-17H2,1-3H3,(H,41,48)/t20?,23-,24-,34?/m0/s1.
What are the key properties of N-(2,2-difluorospiro[2.5]octan-6-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-(2,2-difluorospiro[2.5]octan-6-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 718.77 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluorospiro[2.5]octan-6-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 176509646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).