2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide

C16H22F2N4O2 — CID 146115696

IUPAC2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide
SMILESCO[C@H]1C[C@@H](CNC(=O)CC2CC(F)(F)C2)N(c2ccncn2)C1
InChIInChI=1S/C16H22F2N4O2/c1-24-13-5-12(22(9-13)14-2-3-19-10-21-14)8-20-15(23)4-11-6-16(17,18)7-11/h2-3,10-13H,4-9H2,1H3,(H,20,23)/t12-,13-/m0/s1
InChIKeyPPDGCENSMIKLRL-STQMWFEESA-N
MW340.37 g/mol
LogP1.62
Rot. Bonds6

About 2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide

2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide (PubChem CID 146115696) has the molecular formula C16H22F2N4O2 and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide
PubChem CID146115696
Molecular FormulaC16H22F2N4O2
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC Name2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide
SMILESCO[C@H]1C[C@@H](CNC(=O)CC2CC(F)(F)C2)N(c2ccncn2)C1
InChIInChI=1S/C16H22F2N4O2/c1-24-13-5-12(22(9-13)14-2-3-19-10-21-14)8-20-15(23)4-11-6-16(17,18)7-11/h2-3,10-13H,4-9H2,1H3,(H,20,23)/t12-,13-/m0/s1
InChIKeyPPDGCENSMIKLRL-STQMWFEESA-N
XLogP1.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide (CID 146115696) is 2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide is CO[C@H]1C[C@@H](CNC(=O)CC2CC(F)(F)C2)N(c2ccncn2)C1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide?
The InChIKey is PPDGCENSMIKLRL-STQMWFEESA-N. The full InChI is InChI=1S/C16H22F2N4O2/c1-24-13-5-12(22(9-13)14-2-3-19-10-21-14)8-20-15(23)4-11-6-16(17,18)7-11/h2-3,10-13H,4-9H2,1H3,(H,20,23)/t12-,13-/m0/s1.
What are the key properties of 2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide?
2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide has a molecular weight of 340.37 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-N-[[(2S,4S)-4-methoxy-1-pyrimidin-4-ylpyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 146115696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).