ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H25FN6O2 — CID 86691751

IUPACethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CCCN)nc12
InChIInChI=1S/C21H25FN6O2/c1-2-30-21(29)16-13-25-28-10-7-19(26-20(16)28)27-9-4-6-18(27)15-11-14(22)12-24-17(15)5-3-8-23/h7,10-13,18H,2-6,8-9,23H2,1H3/t18-/m1/s1
InChIKeyBWDRDRKRSHPSDW-GOSISDBHSA-N
MW412.47 g/mol
LogP2.67
Rot. Bonds7

About ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 86691751) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID86691751
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Nameethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CCCN)nc12
InChIInChI=1S/C21H25FN6O2/c1-2-30-21(29)16-13-25-28-10-7-19(26-20(16)28)27-9-4-6-18(27)15-11-14(22)12-24-17(15)5-3-8-23/h7,10-13,18H,2-6,8-9,23H2,1H3/t18-/m1/s1
InChIKeyBWDRDRKRSHPSDW-GOSISDBHSA-N
XLogP2.67
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 86691751) is ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CCCN)nc12.
What is the InChIKey of ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is BWDRDRKRSHPSDW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-2-30-21(29)16-13-25-28-10-7-19(26-20(16)28)27-9-4-6-18(27)15-11-14(22)12-24-17(15)5-3-8-23/h7,10-13,18H,2-6,8-9,23H2,1H3/t18-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-[2-(3-aminopropyl)-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 86691751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).