4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid

C33H40Cl2FN7O4 — CID 146241773

IUPAC4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid
SMILESCC(=O)NCC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(Oc3cnc(N4CCN(CCC(C)C(=O)O)CC4)nc3)c2F)CC1
InChIInChI=1S/C33H40Cl2FN7O4/c1-21(32(45)46)3-6-41-9-11-43(12-10-41)33-38-18-28(19-39-33)47-31-30(36)25(15-29(40-31)24-13-26(34)16-27(35)14-24)20-42-7-4-23(5-8-42)17-37-22(2)44/h13-16,18-19,21,23H,3-12,17,20H2,1-2H3,(H,37,44)(H,45,46)
InChIKeyGYOSYUQTOXVNCP-UHFFFAOYSA-N
MW688.63 g/mol
LogP5.36
Rot. Bonds12

About 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid

4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid (PubChem CID 146241773) has the molecular formula C33H40Cl2FN7O4 and a molecular weight of 688.63 g/mol. Its IUPAC name is 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid
PubChem CID146241773
Molecular FormulaC33H40Cl2FN7O4
Molecular Weight688.63 g/mol
Exact Mass687.25
IUPAC Name4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid
SMILESCC(=O)NCC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(Oc3cnc(N4CCN(CCC(C)C(=O)O)CC4)nc3)c2F)CC1
InChIInChI=1S/C33H40Cl2FN7O4/c1-21(32(45)46)3-6-41-9-11-43(12-10-41)33-38-18-28(19-39-33)47-31-30(36)25(15-29(40-31)24-13-26(34)16-27(35)14-24)20-42-7-4-23(5-8-42)17-37-22(2)44/h13-16,18-19,21,23H,3-12,17,20H2,1-2H3,(H,37,44)(H,45,46)
InChIKeyGYOSYUQTOXVNCP-UHFFFAOYSA-N
XLogP5.36
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid (CID 146241773) is 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid is CC(=O)NCC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(Oc3cnc(N4CCN(CCC(C)C(=O)O)CC4)nc3)c2F)CC1.
What is the InChIKey of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid?
The InChIKey is GYOSYUQTOXVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2FN7O4/c1-21(32(45)46)3-6-41-9-11-43(12-10-41)33-38-18-28(19-39-33)47-31-30(36)25(15-29(40-31)24-13-26(34)16-27(35)14-24)20-42-7-4-23(5-8-42)17-37-22(2)44/h13-16,18-19,21,23H,3-12,17,20H2,1-2H3,(H,37,44)(H,45,46).
What are the key properties of 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid?
4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid has a molecular weight of 688.63 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-3-fluoro-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 146241773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).