tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C32H40BFN6O5 — CID 178130551

IUPACtert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1c(-c2cc(OC(C)c3ccc(F)cn3)c3c(B4OC(C)(C)C(C)(C)O4)cnn3c2)nn2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C32H40BFN6O5/c1-19-25-18-38(29(41)43-30(3,4)5)12-13-39(25)37-27(19)21-14-26(42-20(2)24-11-10-22(34)15-35-24)28-23(16-36-40(28)17-21)33-44-31(6,7)32(8,9)45-33/h10-11,14-17,20H,12-13,18H2,1-9H3
InChIKeyKMUPRERJVZQSOE-UHFFFAOYSA-N
MW618.52 g/mol
LogP5.23
Rot. Bonds5

About tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 178130551) has the molecular formula C32H40BFN6O5 and a molecular weight of 618.52 g/mol. Its IUPAC name is tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID178130551
Molecular FormulaC32H40BFN6O5
Molecular Weight618.52 g/mol
Exact Mass618.31
IUPAC Nametert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESCc1c(-c2cc(OC(C)c3ccc(F)cn3)c3c(B4OC(C)(C)C(C)(C)O4)cnn3c2)nn2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C32H40BFN6O5/c1-19-25-18-38(29(41)43-30(3,4)5)12-13-39(25)37-27(19)21-14-26(42-20(2)24-11-10-22(34)15-35-24)28-23(16-36-40(28)17-21)33-44-31(6,7)32(8,9)45-33/h10-11,14-17,20H,12-13,18H2,1-9H3
InChIKeyKMUPRERJVZQSOE-UHFFFAOYSA-N
XLogP5.23
TPSA105.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-[(1R)-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 178130380
tert-butyl 2-(3-chloro-4-methoxypyrazolo[1,5-a]pyridin-6-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 178130470
tert-butyl 4-[4-[3-bromo-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(5-fluoro-2-pyridinyl)methoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 164921100
tert-butyl 4-[4-[4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(5-fluoro-2-pyridinyl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-5-methyltriazol-1-yl]piperidine-1-carboxylate
CID 177310869
tert-butyl N-[4-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3,4-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]cyclohexyl]carbamate
CID 178131221
[4-[2-[3-(difluoromethoxy)-4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3,3-difluorocyclohexyl]cyanamide
CID 178131262
[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-bicyclo[3.1.0]hexanyl]cyanamide
CID 178131219
1-[2-[3-chloro-4-[[2-(5-fluoro-2-pyridinyl)oxetan-2-yl]methoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one
CID 178130411
1-[3-[2-[4-[1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 178130281
1-[2-[3-chloro-4-(1-pyrazin-2-ylethoxy)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one
CID 178130311
2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile
CID 178130597
[(1R,2S,4R,5S)-5-[2-[4-[(1S)-1-(5-fluoro-2-pyridinyl)-2-hydroxyethoxy]-3-methoxypyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-bicyclo[2.2.1]heptanyl]methylcyanamide
CID 178131393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 178130551) is tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is Cc1c(-c2cc(OC(C)c3ccc(F)cn3)c3c(B4OC(C)(C)C(C)(C)O4)cnn3c2)nn2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is KMUPRERJVZQSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BFN6O5/c1-19-25-18-38(29(41)43-30(3,4)5)12-13-39(25)37-27(19)21-14-26(42-20(2)24-11-10-22(34)15-35-24)28-23(16-36-40(28)17-21)33-44-31(6,7)32(8,9)45-33/h10-11,14-17,20H,12-13,18H2,1-9H3.
What are the key properties of tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 618.52 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[1-(5-fluoro-2-pyridinyl)ethoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 178130551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).