tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate

C37H41F2N7O4 — CID 178020265

IUPACtert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CCC1n1ncc2c(-c3ccc4c(c3)OCC(=O)N4Cc3ncc(F)cc3F)c(C#N)c(CC(C)C)nc21
InChIInChI=1S/C37H41F2N7O4/c1-7-22-18-44(36(48)50-37(4,5)6)11-10-30(22)46-35-26(17-42-46)34(25(15-40)28(43-35)12-21(2)3)23-8-9-31-32(13-23)49-20-33(47)45(31)19-29-27(39)14-24(38)16-41-29/h8-9,13-14,16-17,21-22,30H,7,10-12,18-20H2,1-6H3
InChIKeyVVFCQCZMUKJMES-UHFFFAOYSA-N
MW685.78 g/mol
LogP6.98
Rot. Bonds7

About tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate

tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate (PubChem CID 178020265) has the molecular formula C37H41F2N7O4 and a molecular weight of 685.78 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate
PubChem CID178020265
Molecular FormulaC37H41F2N7O4
Molecular Weight685.78 g/mol
Exact Mass685.32
IUPAC Nametert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CCC1n1ncc2c(-c3ccc4c(c3)OCC(=O)N4Cc3ncc(F)cc3F)c(C#N)c(CC(C)C)nc21
InChIInChI=1S/C37H41F2N7O4/c1-7-22-18-44(36(48)50-37(4,5)6)11-10-30(22)46-35-26(17-42-46)34(25(15-40)28(43-35)12-21(2)3)23-8-9-31-32(13-23)49-20-33(47)45(31)19-29-27(39)14-24(38)16-41-29/h8-9,13-14,16-17,21-22,30H,7,10-12,18-20H2,1-6H3
InChIKeyVVFCQCZMUKJMES-UHFFFAOYSA-N
XLogP6.98
TPSA126.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.78
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[1-[3-(7-Fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]morpholine
CID 142464260
4-[1-[3-(7-Fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one
CID 142464336
1-[1-[3-(7-Fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]-4-methylpiperazin-2-one
CID 142464419
US9944647, Example 51
CID 122584129
US9944647, Example 15
CID 122584157
Tert-butyl 3-[4-amino-3-[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 59361780
Tert-butyl 3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate
CID 67230978
tert-butyl (3S,4R)-3-fluoro-4-[2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxypiperidine-1-carboxylate
CID 67230979
Tert-butyl 4-fluoro-4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)quinolin-8-yl]oxymethyl]piperidine-1-carboxylate
CID 67234213
Tert-butyl 4-(2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-fluoroquinolin-8-yloxy)-3,3-difluoropiperidine-1-carboxylate
CID 67234219
tert-butyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluoro-2-methoxyphenyl]-N-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)carbamate
CID 69970579
2-(2-Fluorophenoxy)-1-[3-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]ethanone
CID 110237560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate (CID 178020265) is tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate is CCC1CN(C(=O)OC(C)(C)C)CCC1n1ncc2c(-c3ccc4c(c3)OCC(=O)N4Cc3ncc(F)cc3F)c(C#N)c(CC(C)C)nc21.
What is the InChIKey of tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate?
The InChIKey is VVFCQCZMUKJMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2N7O4/c1-7-22-18-44(36(48)50-37(4,5)6)11-10-30(22)46-35-26(17-42-46)34(25(15-40)28(43-35)12-21(2)3)23-8-9-31-32(13-23)49-20-33(47)45(31)19-29-27(39)14-24(38)16-41-29/h8-9,13-14,16-17,21-22,30H,7,10-12,18-20H2,1-6H3.
What are the key properties of tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate?
tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate has a molecular weight of 685.78 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-4-[4-[(3,5-difluoro-2-pyridinyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-1-yl]-3-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 178020265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).