[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid

C16H22FN5O4 — CID 139413901

IUPAC[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
SMILESCOCCn1ncc2c(N3C[C@@H](NC(=O)O)C[C@H]3CO)c(N)cc(F)c21
InChIInChI=1S/C16H22FN5O4/c1-26-3-2-22-14-11(6-19-22)15(13(18)5-12(14)17)21-7-9(20-16(24)25)4-10(21)8-23/h5-6,9-10,20,23H,2-4,7-8,18H2,1H3,(H,24,25)/t9-,10-/m0/s1
InChIKeyYAPTVNDMWUBDGH-UWVGGRQHSA-N
MW367.38 g/mol
LogP0.61
Rot. Bonds6

About [(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid

[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 139413901) has the molecular formula C16H22FN5O4 and a molecular weight of 367.38 g/mol. Its IUPAC name is [(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID139413901
Molecular FormulaC16H22FN5O4
Molecular Weight367.38 g/mol
Exact Mass367.17
IUPAC Name[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid
SMILESCOCCn1ncc2c(N3C[C@@H](NC(=O)O)C[C@H]3CO)c(N)cc(F)c21
InChIInChI=1S/C16H22FN5O4/c1-26-3-2-22-14-11(6-19-22)15(13(18)5-12(14)17)21-7-9(20-16(24)25)4-10(21)8-23/h5-6,9-10,20,23H,2-4,7-8,18H2,1H3,(H,24,25)/t9-,10-/m0/s1
InChIKeyYAPTVNDMWUBDGH-UWVGGRQHSA-N
XLogP0.61
TPSA125.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid (CID 139413901) is [(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is COCCn1ncc2c(N3C[C@@H](NC(=O)O)C[C@H]3CO)c(N)cc(F)c21.
What is the InChIKey of [(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is YAPTVNDMWUBDGH-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H22FN5O4/c1-26-3-2-22-14-11(6-19-22)15(13(18)5-12(14)17)21-7-9(20-16(24)25)4-10(21)8-23/h5-6,9-10,20,23H,2-4,7-8,18H2,1H3,(H,24,25)/t9-,10-/m0/s1.
What are the key properties of [(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid?
[(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 367.38 g/mol, XLogP of 0.61, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-[5-amino-7-fluoro-1-(2-methoxyethyl)indazol-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 139413901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).