tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate

C17H24IN5O3 — CID 162381998

IUPACtert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1CC(n2nc(I)c3c(N)nccc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24IN5O3/c1-17(2,3)26-16(24)22-8-10(7-11(22)9-25-4)23-12-5-6-20-15(19)13(12)14(18)21-23/h5-6,10-11H,7-9H2,1-4H3,(H2,19,20)/t10?,11-/m1/s1
InChIKeyVBRBRLYEDYTJRD-RRKGBCIJSA-N
MW473.32 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162381998) has the molecular formula C17H24IN5O3 and a molecular weight of 473.32 g/mol. Its IUPAC name is tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID162381998
Molecular FormulaC17H24IN5O3
Molecular Weight473.32 g/mol
Exact Mass473.09
IUPAC Nametert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1CC(n2nc(I)c3c(N)nccc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24IN5O3/c1-17(2,3)26-16(24)22-8-10(7-11(22)9-25-4)23-12-5-6-20-15(19)13(12)14(18)21-23/h5-6,10-11H,7-9H2,1-4H3,(H2,19,20)/t10?,11-/m1/s1
InChIKeyVBRBRLYEDYTJRD-RRKGBCIJSA-N
XLogP2.82
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)pyrrolidine-1-carboxylate
CID 175458913
tert-butyl (2R,4S)-4-(3,4-dimethylpyrrolo[3,2-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162382080
tert-butyl (2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(cyanomethyl)pyrrolidine-1-carboxylate
CID 170521979
tert-butyl (2R,4S)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162382313
tert-butyl (2R)-4-[4-amino-3-(2-trimethylsilylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 174150857
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382083
tert-butyl (2R)-4-(3,5-dibromo-4-cyanopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381121
1-[(2R,4S)-4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-(trideuteriomethoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170521997
tert-butyl 5-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-2-methylpiperidine-1-carboxylate
CID 141497445
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380991
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380845
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162381012

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162381998) is tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1CC(n2nc(I)c3c(N)nccc32)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is VBRBRLYEDYTJRD-RRKGBCIJSA-N. The full InChI is InChI=1S/C17H24IN5O3/c1-17(2,3)26-16(24)22-8-10(7-11(22)9-25-4)23-12-5-6-20-15(19)13(12)14(18)21-23/h5-6,10-11H,7-9H2,1-4H3,(H2,19,20)/t10?,11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 473.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(4-amino-3-iodopyrazolo[4,3-c]pyridin-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).