tert-butyl 4-[[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]piperazine-1-carboxylate

C27H35F2N5O4S — CID 67409925

IUPACtert-butyl 4-[[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]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1cc(CC2CC2(F)F)c2c(n1)N(C)S(=O)(=O)N2
InChIInChI=1S/C27H35F2N5O4S/c1-17-6-7-18(16-33-8-10-34(11-9-33)25(35)38-26(2,3)4)12-21(17)22-14-19(13-20-15-27(20,28)29)23-24(30-22)32(5)39(36,37)31-23/h6-7,12,14,20,31H,8-11,13,15-16H2,1-5H3
InChIKeyHNPQRXCEZILOJP-UHFFFAOYSA-N
MW563.67 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 4-[[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]piperazine-1-carboxylate

tert-butyl 4-[[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]piperazine-1-carboxylate (PubChem CID 67409925) has the molecular formula C27H35F2N5O4S and a molecular weight of 563.67 g/mol. Its IUPAC name is tert-butyl 4-[[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]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[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]piperazine-1-carboxylate
PubChem CID67409925
Molecular FormulaC27H35F2N5O4S
Molecular Weight563.67 g/mol
Exact Mass563.24
IUPAC Nametert-butyl 4-[[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]piperazine-1-carboxylate
SMILESCc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1cc(CC2CC2(F)F)c2c(n1)N(C)S(=O)(=O)N2
InChIInChI=1S/C27H35F2N5O4S/c1-17-6-7-18(16-33-8-10-34(11-9-33)25(35)38-26(2,3)4)12-21(17)22-14-19(13-20-15-27(20,28)29)23-24(30-22)32(5)39(36,37)31-23/h6-7,12,14,20,31H,8-11,13,15-16H2,1-5H3
InChIKeyHNPQRXCEZILOJP-UHFFFAOYSA-N
XLogP4.41
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[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]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[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]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[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]piperazine-1-carboxylate (CID 67409925) is tert-butyl 4-[[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]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[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]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[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]piperazine-1-carboxylate is Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1cc(CC2CC2(F)F)c2c(n1)N(C)S(=O)(=O)N2.
What is the InChIKey of tert-butyl 4-[[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]piperazine-1-carboxylate?
The InChIKey is HNPQRXCEZILOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O4S/c1-17-6-7-18(16-33-8-10-34(11-9-33)25(35)38-26(2,3)4)12-21(17)22-14-19(13-20-15-27(20,28)29)23-24(30-22)32(5)39(36,37)31-23/h6-7,12,14,20,31H,8-11,13,15-16H2,1-5H3.
What are the key properties of tert-butyl 4-[[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]piperazine-1-carboxylate?
tert-butyl 4-[[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]piperazine-1-carboxylate has a molecular weight of 563.67 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[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]piperazine-1-carboxylate is sourced from PubChem (CID 67409925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).