5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C22H25FN6O2 — CID 142589429

IUPAC5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC1C[C@H](c2cc(F)cnc2CCC2(N)CC2)N(c2ccn3ncc(C(=O)O)c3n2)C1
InChIInChI=1S/C22H25FN6O2/c1-13-8-18(15-9-14(23)10-25-17(15)2-4-22(24)5-6-22)28(12-13)19-3-7-29-20(27-19)16(11-26-29)21(30)31/h3,7,9-11,13,18H,2,4-6,8,12,24H2,1H3,(H,30,31)/t13?,18-/m1/s1
InChIKeyUORKNBXZGRLFCP-PQJIZZRHSA-N
MW424.48 g/mol
LogP2.97
Rot. Bonds6

About 5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 142589429) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID142589429
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC1C[C@H](c2cc(F)cnc2CCC2(N)CC2)N(c2ccn3ncc(C(=O)O)c3n2)C1
InChIInChI=1S/C22H25FN6O2/c1-13-8-18(15-9-14(23)10-25-17(15)2-4-22(24)5-6-22)28(12-13)19-3-7-29-20(27-19)16(11-26-29)21(30)31/h3,7,9-11,13,18H,2,4-6,8,12,24H2,1H3,(H,30,31)/t13?,18-/m1/s1
InChIKeyUORKNBXZGRLFCP-PQJIZZRHSA-N
XLogP2.97
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 142589429) is 5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC1C[C@H](c2cc(F)cnc2CCC2(N)CC2)N(c2ccn3ncc(C(=O)O)c3n2)C1.
What is the InChIKey of 5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is UORKNBXZGRLFCP-PQJIZZRHSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13-8-18(15-9-14(23)10-25-17(15)2-4-22(24)5-6-22)28(12-13)19-3-7-29-20(27-19)16(11-26-29)21(30)31/h3,7,9-11,13,18H,2,4-6,8,12,24H2,1H3,(H,30,31)/t13?,18-/m1/s1.
What are the key properties of 5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-[2-[2-(1-aminocyclopropyl)ethyl]-5-fluoro-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 142589429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).