tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate

C30H40F2N5O4S- — CID 158017485

IUPACtert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate
SMILESCc1ccc(CN2CCC3(CC2)CCN3C(=O)OC(C)(C)C)cc1S1(=O)([O-])N(C)c2ncccc2N1CC1CC1(F)F
InChIInChI=1S/C30H41F2N5O4S/c1-21-8-9-22(19-35-14-10-29(11-15-35)12-16-36(29)27(38)41-28(2,3)4)17-25(21)42(39,40)34(5)26-24(7-6-13-33-26)37(42)20-23-18-30(23,31)32/h6-9,13,17,23H,10-12,14-16,18-20H2,1-5H3,(H,39,40)/p-1
InChIKeyFFQNAUTVNNVKGI-UHFFFAOYSA-M
MW604.74 g/mol
LogP5.12
Rot. Bonds5

About tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate

tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate (PubChem CID 158017485) has the molecular formula C30H40F2N5O4S- and a molecular weight of 604.74 g/mol. Its IUPAC name is tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate
PubChem CID158017485
Molecular FormulaC30H40F2N5O4S-
Molecular Weight604.74 g/mol
Exact Mass604.28
IUPAC Nametert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate
SMILESCc1ccc(CN2CCC3(CC2)CCN3C(=O)OC(C)(C)C)cc1S1(=O)([O-])N(C)c2ncccc2N1CC1CC1(F)F
InChIInChI=1S/C30H41F2N5O4S/c1-21-8-9-22(19-35-14-10-29(11-15-35)12-16-36(29)27(38)41-28(2,3)4)17-25(21)42(39,40)34(5)26-24(7-6-13-33-26)37(42)20-23-18-30(23,31)32/h6-9,13,17,23H,10-12,14-16,18-20H2,1-5H3,(H,39,40)/p-1
InChIKeyFFQNAUTVNNVKGI-UHFFFAOYSA-M
XLogP5.12
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2-hydroxy-3-methyl-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]pyrrolidin-3-yl]methanol
CID 151046280
tert-butyl 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-2,2-dihydroxy-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 67412146
tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
CID 66545135
7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118040846
tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 142621501
4-fluoro-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]methyl]piperidine-4-carboxylate
CID 58793975
tert-butyl N-[(1-benzyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
CID 127264024
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390
tert-butyl 7-[(3-chloro-2-pyridinyl)oxy]-4-azaspiro[2.5]octane-4-carboxylate
CID 146404981
tert-butyl N-[4-[(4-carbonochloridoyl-4-fluoropiperidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 58793956
1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[2-methyl-5-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-[1,2,5]thiadiazolo[3,4-b]pyridine
CID 118040781
tert-butyl 8-benzyl-1-methyl-1,3,8-triazaspiro[4.5]decane-3-carboxylate
CID 10641269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?
The IUPAC name of tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate (CID 158017485) is tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate is Cc1ccc(CN2CCC3(CC2)CCN3C(=O)OC(C)(C)C)cc1S1(=O)([O-])N(C)c2ncccc2N1CC1CC1(F)F.
What is the InChIKey of tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?
The InChIKey is FFQNAUTVNNVKGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H41F2N5O4S/c1-21-8-9-22(19-35-14-10-29(11-15-35)12-16-36(29)27(38)41-28(2,3)4)17-25(21)42(39,40)34(5)26-24(7-6-13-33-26)37(42)20-23-18-30(23,31)32/h6-9,13,17,23H,10-12,14-16,18-20H2,1-5H3,(H,39,40)/p-1.
What are the key properties of tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate?
tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate has a molecular weight of 604.74 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2-oxido-2-oxo-[1,2,5]thiadiazolo[3,4-b]pyridin-2-yl]-4-methylphenyl]methyl]-1,7-diazaspiro[3.5]nonane-1-carboxylate is sourced from PubChem (CID 158017485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).