3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid

C32H38ClF2N7O4 — CID 146240906

IUPAC3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(C(F)F)c3)c2)CC1
InChIInChI=1S/C32H38ClF2N7O4/c1-21(43)36-17-22-2-5-41(6-3-22)20-23-12-28(24-14-25(31(34)35)16-26(33)15-24)39-29(13-23)46-27-18-37-32(38-19-27)42-10-8-40(9-11-42)7-4-30(44)45/h12-16,18-19,22,31H,2-11,17,20H2,1H3,(H,36,43)(H,44,45)
InChIKeyNQDSJNTVTYBYGV-UHFFFAOYSA-N
MW658.15 g/mol
LogP4.87
Rot. Bonds12

About 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid

3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 146240906) has the molecular formula C32H38ClF2N7O4 and a molecular weight of 658.15 g/mol. Its IUPAC name is 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID146240906
Molecular FormulaC32H38ClF2N7O4
Molecular Weight658.15 g/mol
Exact Mass657.26
IUPAC Name3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(C(F)F)c3)c2)CC1
InChIInChI=1S/C32H38ClF2N7O4/c1-21(43)36-17-22-2-5-41(6-3-22)20-23-12-28(24-14-25(31(34)35)16-26(33)15-24)39-29(13-23)46-27-18-37-32(38-19-27)42-10-8-40(9-11-42)7-4-30(44)45/h12-16,18-19,22,31H,2-11,17,20H2,1H3,(H,36,43)(H,44,45)
InChIKeyNQDSJNTVTYBYGV-UHFFFAOYSA-N
XLogP4.87
TPSA124.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.15
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]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-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (CID 146240906) is 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is CC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(C(F)F)c3)c2)CC1.
What is the InChIKey of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is NQDSJNTVTYBYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClF2N7O4/c1-21(43)36-17-22-2-5-41(6-3-22)20-23-12-28(24-14-25(31(34)35)16-26(33)15-24)39-29(13-23)46-27-18-37-32(38-19-27)42-10-8-40(9-11-42)7-4-30(44)45/h12-16,18-19,22,31H,2-11,17,20H2,1H3,(H,36,43)(H,44,45).
What are the key properties of 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 658.15 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-[3-chloro-5-(difluoromethyl)phenyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 146240906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).