methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

C24H28FN5O3 — CID 135873832

IUPACmethyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN([C@H](C)c2nc3c(cnn3C3CCCC3)c(=O)[nH]2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H28FN5O3/c1-14(21-27-22-18(23(31)28-21)11-26-30(22)17-5-3-4-6-17)29-12-19(20(13-29)24(32)33-2)15-7-9-16(25)10-8-15/h7-11,14,17,19-20H,3-6,12-13H2,1-2H3,(H,27,28,31)/t14-,19-,20+/m1/s1
InChIKeyARKRNBJQTUEONM-XMCHAPAWSA-N
MW453.52 g/mol
LogP3.32
Rot. Bonds5

About methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 135873832) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
PubChem CID135873832
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Namemethyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN([C@H](C)c2nc3c(cnn3C3CCCC3)c(=O)[nH]2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H28FN5O3/c1-14(21-27-22-18(23(31)28-21)11-26-30(22)17-5-3-4-6-17)29-12-19(20(13-29)24(32)33-2)15-7-9-16(25)10-8-15/h7-11,14,17,19-20H,3-6,12-13H2,1-2H3,(H,27,28,31)/t14-,19-,20+/m1/s1
InChIKeyARKRNBJQTUEONM-XMCHAPAWSA-N
XLogP3.32
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (CID 135873832) is methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN([C@H](C)c2nc3c(cnn3C3CCCC3)c(=O)[nH]2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is ARKRNBJQTUEONM-XMCHAPAWSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-14(21-27-22-18(23(31)28-21)11-26-30(22)17-5-3-4-6-17)29-12-19(20(13-29)24(32)33-2)15-7-9-16(25)10-8-15/h7-11,14,17,19-20H,3-6,12-13H2,1-2H3,(H,27,28,31)/t14-,19-,20+/m1/s1.
What are the key properties of methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-[(1R)-1-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)ethyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 135873832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).