2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid

C23H25F3N6O5 — CID 153410201

IUPAC2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid
SMILESCCOC(=O)C1=C(CN2CC(OCC(=O)O)C(F)(F)C2)NC(n2nccn2)=N[C@@]1(C)c1ccc(F)cc1
InChIInChI=1S/C23H25F3N6O5/c1-3-36-20(35)19-16(10-31-11-17(23(25,26)13-31)37-12-18(33)34)29-21(32-27-8-9-28-32)30-22(19,2)14-4-6-15(24)7-5-14/h4-9,17H,3,10-13H2,1-2H3,(H,29,30)(H,33,34)/t17?,22-/m0/s1
InChIKeyNYRVCXDLEOECBV-UGNFMNBCSA-N
MW522.48 g/mol
LogP1.38
Rot. Bonds8

About 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid

2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid (PubChem CID 153410201) has the molecular formula C23H25F3N6O5 and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid
PubChem CID153410201
Molecular FormulaC23H25F3N6O5
Molecular Weight522.48 g/mol
Exact Mass522.18
IUPAC Name2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid
SMILESCCOC(=O)C1=C(CN2CC(OCC(=O)O)C(F)(F)C2)NC(n2nccn2)=N[C@@]1(C)c1ccc(F)cc1
InChIInChI=1S/C23H25F3N6O5/c1-3-36-20(35)19-16(10-31-11-17(23(25,26)13-31)37-12-18(33)34)29-21(32-27-8-9-28-32)30-22(19,2)14-4-6-15(24)7-5-14/h4-9,17H,3,10-13H2,1-2H3,(H,29,30)(H,33,34)/t17?,22-/m0/s1
InChIKeyNYRVCXDLEOECBV-UGNFMNBCSA-N
XLogP1.38
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid (CID 153410201) is 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid is CCOC(=O)C1=C(CN2CC(OCC(=O)O)C(F)(F)C2)NC(n2nccn2)=N[C@@]1(C)c1ccc(F)cc1.
What is the InChIKey of 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid?
The InChIKey is NYRVCXDLEOECBV-UGNFMNBCSA-N. The full InChI is InChI=1S/C23H25F3N6O5/c1-3-36-20(35)19-16(10-31-11-17(23(25,26)13-31)37-12-18(33)34)29-21(32-27-8-9-28-32)30-22(19,2)14-4-6-15(24)7-5-14/h4-9,17H,3,10-13H2,1-2H3,(H,29,30)(H,33,34)/t17?,22-/m0/s1.
What are the key properties of 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid?
2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid has a molecular weight of 522.48 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(4S)-5-ethoxycarbonyl-4-(4-fluorophenyl)-4-methyl-2-(triazol-2-yl)-1H-pyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 153410201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).