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

C32H37Cl2FN6O4 — CID 146241582

IUPAC3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)c(F)c3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H37Cl2FN6O4/c1-21(42)36-18-22-2-5-40(6-3-22)20-23-12-29(24-14-25(33)16-26(34)15-24)38-30(13-23)45-27-17-28(35)32(37-19-27)41-10-8-39(9-11-41)7-4-31(43)44/h12-17,19,22H,2-11,18,20H2,1H3,(H,36,42)(H,43,44)
InChIKeyGCSCMNUYGUOWFY-UHFFFAOYSA-N
MW659.59 g/mol
LogP5.33
Rot. Bonds11

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

3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid (PubChem CID 146241582) has the molecular formula C32H37Cl2FN6O4 and a molecular weight of 659.59 g/mol. Its IUPAC name is 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid
PubChem CID146241582
Molecular FormulaC32H37Cl2FN6O4
Molecular Weight659.59 g/mol
Exact Mass658.22
IUPAC Name3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)c(F)c3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H37Cl2FN6O4/c1-21(42)36-18-22-2-5-40(6-3-22)20-23-12-29(24-14-25(33)16-26(34)15-24)38-30(13-23)45-27-17-28(35)32(37-19-27)41-10-8-39(9-11-41)7-4-31(43)44/h12-17,19,22H,2-11,18,20H2,1H3,(H,36,42)(H,43,44)
InChIKeyGCSCMNUYGUOWFY-UHFFFAOYSA-N
XLogP5.33
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.59
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid (CID 146241582) is 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)c(F)c3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid?
The InChIKey is GCSCMNUYGUOWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2FN6O4/c1-21(42)36-18-22-2-5-40(6-3-22)20-23-12-29(24-14-25(33)16-26(34)15-24)38-30(13-23)45-27-17-28(35)32(37-19-27)41-10-8-39(9-11-41)7-4-31(43)44/h12-17,19,22H,2-11,18,20H2,1H3,(H,36,42)(H,43,44).
What are the key properties of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid?
3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid has a molecular weight of 659.59 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 146241582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).