2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide

C19H23FN4O2 — CID 124984675

IUPAC2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NC[C@@]1(O)CCN(c2ncccn2)C1)c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O2/c1-18(2,14-4-6-15(20)7-5-14)16(25)23-12-19(26)8-11-24(13-19)17-21-9-3-10-22-17/h3-7,9-10,26H,8,11-13H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyNMLIIZCASXSBSA-IBGZPJMESA-N
MW358.42 g/mol
LogP1.65
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide

2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide (PubChem CID 124984675) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide
PubChem CID124984675
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)(C(=O)NC[C@@]1(O)CCN(c2ncccn2)C1)c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O2/c1-18(2,14-4-6-15(20)7-5-14)16(25)23-12-19(26)8-11-24(13-19)17-21-9-3-10-22-17/h3-7,9-10,26H,8,11-13H2,1-2H3,(H,23,25)/t19-/m0/s1
InChIKeyNMLIIZCASXSBSA-IBGZPJMESA-N
XLogP1.65
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide (CID 124984675) is 2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide is CC(C)(C(=O)NC[C@@]1(O)CCN(c2ncccn2)C1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide?
The InChIKey is NMLIIZCASXSBSA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-18(2,14-4-6-15(20)7-5-14)16(25)23-12-19(26)8-11-24(13-19)17-21-9-3-10-22-17/h3-7,9-10,26H,8,11-13H2,1-2H3,(H,23,25)/t19-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide?
2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide has a molecular weight of 358.42 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 124984675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).