tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate

C15H19FIN5O2 — CID 175458908

IUPACtert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(N)ncc(F)c32)C1
InChIInChI=1S/C15H19FIN5O2/c1-15(2,3)24-14(23)21-5-4-8(7-21)22-11-9(16)6-19-13(18)10(11)12(17)20-22/h6,8H,4-5,7H2,1-3H3,(H2,18,19)
InChIKeyLFMFJFOZDWASJZ-UHFFFAOYSA-N
MW447.25 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate (PubChem CID 175458908) has the molecular formula C15H19FIN5O2 and a molecular weight of 447.25 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate
PubChem CID175458908
Molecular FormulaC15H19FIN5O2
Molecular Weight447.25 g/mol
Exact Mass447.06
IUPAC Nametert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(N)ncc(F)c32)C1
InChIInChI=1S/C15H19FIN5O2/c1-15(2,3)24-14(23)21-5-4-8(7-21)22-11-9(16)6-19-13(18)10(11)12(17)20-22/h6,8H,4-5,7H2,1-3H3,(H2,18,19)
InChIKeyLFMFJFOZDWASJZ-UHFFFAOYSA-N
XLogP2.94
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-(4-amino-3-iodo-7-methoxypyrazolo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate
CID 134531338
tert-butyl 3-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 175458913
tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 175458771
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
tert-butyl (3S)-3-[4-amino-7-bromo-3-[2-(1-cyclopropyl-6-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 169103630
tert-butyl (3S)-3-[4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-7-ethylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 169089238
tert-butyl (3R)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate;cyclopentanol;3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 159859853
tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 169089395
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874
tert-butyl 3-[4-amino-3-[(3,5-dimethoxyphenoxy)methyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 175459102
tert-butyl (3R)-3-(3-iodopyrazolo[5,4-b]pyridin-1-yl)piperidine-1-carboxylate
CID 171543961
tert-butyl 3-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 118519835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate (CID 175458908) is tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nc(I)c3c(N)ncc(F)c32)C1.
What is the InChIKey of tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is LFMFJFOZDWASJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FIN5O2/c1-15(2,3)24-14(23)21-5-4-8(7-21)22-11-9(16)6-19-13(18)10(11)12(17)20-22/h6,8H,4-5,7H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 447.25 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-7-fluoro-3-iodopyrazolo[4,5-c]pyridin-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175458908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).