tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate

C29H38FN3O4 — CID 160903309

IUPACtert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate
SMILESCCCC(C)(CCC(=O)c1c(C)nn2c(OCc3ncccc3F)cc(C)cc12)CC(=O)OC(C)(C)C
InChIInChI=1S/C29H38FN3O4/c1-8-12-29(7,17-26(35)37-28(4,5)6)13-11-24(34)27-20(3)32-33-23(27)15-19(2)16-25(33)36-18-22-21(30)10-9-14-31-22/h9-10,14-16H,8,11-13,17-18H2,1-7H3
InChIKeySPUJNZKWFDUJFX-UHFFFAOYSA-N
MW511.64 g/mol
LogP6.57
Rot. Bonds11

About tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate

tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate (PubChem CID 160903309) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate.

Molecular Properties

Compound Nametert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate
PubChem CID160903309
Molecular FormulaC29H38FN3O4
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC Nametert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate
SMILESCCCC(C)(CCC(=O)c1c(C)nn2c(OCc3ncccc3F)cc(C)cc12)CC(=O)OC(C)(C)C
InChIInChI=1S/C29H38FN3O4/c1-8-12-29(7,17-26(35)37-28(4,5)6)13-11-24(34)27-20(3)32-33-23(27)15-19(2)16-25(33)36-18-22-21(30)10-9-14-31-22/h9-10,14-16H,8,11-13,17-18H2,1-7H3
InChIKeySPUJNZKWFDUJFX-UHFFFAOYSA-N
XLogP6.57
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate?
The IUPAC name of tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate (CID 160903309) is tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate.
What is the SMILES notation for tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate?
The canonical SMILES for tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate is CCCC(C)(CCC(=O)c1c(C)nn2c(OCc3ncccc3F)cc(C)cc12)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate?
The InChIKey is SPUJNZKWFDUJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O4/c1-8-12-29(7,17-26(35)37-28(4,5)6)13-11-24(34)27-20(3)32-33-23(27)15-19(2)16-25(33)36-18-22-21(30)10-9-14-31-22/h9-10,14-16H,8,11-13,17-18H2,1-7H3.
What are the key properties of tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate?
tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate has a molecular weight of 511.64 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[7-[(3-fluoro-2-pyridinyl)methoxy]-2,5-dimethylpyrazolo[1,5-a]pyridin-3-yl]-3-methyl-6-oxo-3-propylhexanoate is sourced from PubChem (CID 160903309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).