5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C20H21FN6O3 — CID 142589414

IUPAC5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](CN)n1cc(F)cc(C2C3CC3CN2c2ccn3ncc(C(=O)O)c3n2)c1=O
InChIInChI=1S/C20H21FN6O3/c1-10(6-22)25-9-12(21)5-14(19(25)28)17-13-4-11(13)8-26(17)16-2-3-27-18(24-16)15(7-23-27)20(29)30/h2-3,5,7,9-11,13,17H,4,6,8,22H2,1H3,(H,29,30)/t10-,11?,13?,17?/m0/s1
InChIKeyLHLOMXNBGWOYGD-QRUSFHEUSA-N
MW412.43 g/mol
LogP1.45
Rot. Bonds5

About 5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 142589414) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is 5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID142589414
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](CN)n1cc(F)cc(C2C3CC3CN2c2ccn3ncc(C(=O)O)c3n2)c1=O
InChIInChI=1S/C20H21FN6O3/c1-10(6-22)25-9-12(21)5-14(19(25)28)17-13-4-11(13)8-26(17)16-2-3-27-18(24-16)15(7-23-27)20(29)30/h2-3,5,7,9-11,13,17H,4,6,8,22H2,1H3,(H,29,30)/t10-,11?,13?,17?/m0/s1
InChIKeyLHLOMXNBGWOYGD-QRUSFHEUSA-N
XLogP1.45
TPSA118.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 142589414) is 5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@@H](CN)n1cc(F)cc(C2C3CC3CN2c2ccn3ncc(C(=O)O)c3n2)c1=O.
What is the InChIKey of 5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is LHLOMXNBGWOYGD-QRUSFHEUSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-10(6-22)25-9-12(21)5-14(19(25)28)17-13-4-11(13)8-26(17)16-2-3-27-18(24-16)15(7-23-27)20(29)30/h2-3,5,7,9-11,13,17H,4,6,8,22H2,1H3,(H,29,30)/t10-,11?,13?,17?/m0/s1.
What are the key properties of 5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 412.43 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 142589414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).