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

C30H39F2N5O4S — CID 67410801

IUPACtert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1ccc(CN2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)cc1-c1cc(CC2CC2(F)F)c2c(n1)N(C)S(=O)(=O)N2
InChIInChI=1S/C30H39F2N5O4S/c1-19-6-7-20(16-36-10-8-29(9-11-36)17-37(18-29)27(38)41-28(2,3)4)12-23(19)24-14-21(13-22-15-30(22,31)32)25-26(33-24)35(5)42(39,40)34-25/h6-7,12,14,22,34H,8-11,13,15-18H2,1-5H3
InChIKeyJVYQFLCXBIZWMR-UHFFFAOYSA-N
MW603.74 g/mol
LogP5.19
Rot. Bonds5

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

tert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 67410801) has the molecular formula C30H39F2N5O4S and a molecular weight of 603.74 g/mol. Its IUPAC name is tert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID67410801
Molecular FormulaC30H39F2N5O4S
Molecular Weight603.74 g/mol
Exact Mass603.27
IUPAC Nametert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCc1ccc(CN2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)cc1-c1cc(CC2CC2(F)F)c2c(n1)N(C)S(=O)(=O)N2
InChIInChI=1S/C30H39F2N5O4S/c1-19-6-7-20(16-36-10-8-29(9-11-36)17-37(18-29)27(38)41-28(2,3)4)12-23(19)24-14-21(13-22-15-30(22,31)32)25-26(33-24)35(5)42(39,40)34-25/h6-7,12,14,22,34H,8-11,13,15-18H2,1-5H3
InChIKeyJVYQFLCXBIZWMR-UHFFFAOYSA-N
XLogP5.19
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 67410801) is tert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1ccc(CN2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)cc1-c1cc(CC2CC2(F)F)c2c(n1)N(C)S(=O)(=O)N2.
What is the InChIKey of tert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is JVYQFLCXBIZWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N5O4S/c1-19-6-7-20(16-36-10-8-29(9-11-36)17-37(18-29)27(38)41-28(2,3)4)12-23(19)24-14-21(13-22-15-30(22,31)32)25-26(33-24)35(5)42(39,40)34-25/h6-7,12,14,22,34H,8-11,13,15-18H2,1-5H3.
What are the key properties of tert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 603.74 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[3-[7-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-1H-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 67410801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).