tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate

C22H28FN5O4 — CID 122462563

IUPACtert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
SMILESCC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(CF)nc3)ncn2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H28FN5O4/c1-21(2,3)32-20(30)28-12-22(4,31)8-18(28)19(29)25-11-16-7-17(27-13-26-16)14-5-6-15(9-23)24-10-14/h5-7,10,13,18,31H,8-9,11-12H2,1-4H3,(H,25,29)/t18-,22?/m0/s1
InChIKeyQUOUZKQDUQKPTG-HXBUSHRASA-N
MW445.50 g/mol
LogP2.38
Rot. Bonds5

About tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate (PubChem CID 122462563) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
PubChem CID122462563
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Nametert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
SMILESCC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(CF)nc3)ncn2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H28FN5O4/c1-21(2,3)32-20(30)28-12-22(4,31)8-18(28)19(29)25-11-16-7-17(27-13-26-16)14-5-6-15(9-23)24-10-14/h5-7,10,13,18,31H,8-9,11-12H2,1-4H3,(H,25,29)/t18-,22?/m0/s1
InChIKeyQUOUZKQDUQKPTG-HXBUSHRASA-N
XLogP2.38
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate (CID 122462563) is tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate is CC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(CF)nc3)ncn2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
The InChIKey is QUOUZKQDUQKPTG-HXBUSHRASA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-21(2,3)32-20(30)28-12-22(4,31)8-18(28)19(29)25-11-16-7-17(27-13-26-16)14-5-6-15(9-23)24-10-14/h5-7,10,13,18,31H,8-9,11-12H2,1-4H3,(H,25,29)/t18-,22?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[6-[6-(fluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122462563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).