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]phenyl]piperazine-1-carboxylate

C25H31F2N5O4S — CID 67410775

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]phenyl]piperazine-1-carboxylate
SMILESCN1c2nc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc(CC3CC3(F)F)c2NS1(=O)=O
InChIInChI=1S/C25H31F2N5O4S/c1-24(2,3)36-23(33)32-10-8-31(9-11-32)19-7-5-6-16(13-19)20-14-17(12-18-15-25(18,26)27)21-22(28-20)30(4)37(34,35)29-21/h5-7,13-14,18,29H,8-12,15H2,1-4H3
InChIKeyRRUMQGHUCCTCHP-UHFFFAOYSA-N
MW535.62 g/mol
LogP4.11
Rot. Bonds4

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]phenyl]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]phenyl]piperazine-1-carboxylate (PubChem CID 67410775) has the molecular formula C25H31F2N5O4S and a molecular weight of 535.62 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]phenyl]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]phenyl]piperazine-1-carboxylate
PubChem CID67410775
Molecular FormulaC25H31F2N5O4S
Molecular Weight535.62 g/mol
Exact Mass535.21
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]phenyl]piperazine-1-carboxylate
SMILESCN1c2nc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc(CC3CC3(F)F)c2NS1(=O)=O
InChIInChI=1S/C25H31F2N5O4S/c1-24(2,3)36-23(33)32-10-8-31(9-11-32)19-7-5-6-16(13-19)20-14-17(12-18-15-25(18,26)27)21-22(28-20)30(4)37(34,35)29-21/h5-7,13-14,18,29H,8-12,15H2,1-4H3
InChIKeyRRUMQGHUCCTCHP-UHFFFAOYSA-N
XLogP4.11
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 54.11
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]phenyl]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]phenyl]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]phenyl]piperazine-1-carboxylate (CID 67410775) 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]phenyl]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]phenyl]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]phenyl]piperazine-1-carboxylate is CN1c2nc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc(CC3CC3(F)F)c2NS1(=O)=O.
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]phenyl]piperazine-1-carboxylate?
The InChIKey is RRUMQGHUCCTCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O4S/c1-24(2,3)36-23(33)32-10-8-31(9-11-32)19-7-5-6-16(13-19)20-14-17(12-18-15-25(18,26)27)21-22(28-20)30(4)37(34,35)29-21/h5-7,13-14,18,29H,8-12,15H2,1-4H3.
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]phenyl]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]phenyl]piperazine-1-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 4.11, 4 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]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 67410775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).