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

C32H38Cl2FN7O4 — CID 146241184

IUPAC3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid
SMILESCNC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)c(F)c3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H38Cl2FN7O4/c1-36-32(45)38-18-21-2-5-41(6-3-21)20-22-12-28(23-14-24(33)16-25(34)15-23)39-29(13-22)46-26-17-27(35)31(37-19-26)42-10-8-40(9-11-42)7-4-30(43)44/h12-17,19,21H,2-11,18,20H2,1H3,(H,43,44)(H2,36,38,45)
InChIKeyDQVSCMUKWLHSNX-UHFFFAOYSA-N
MW674.61 g/mol
LogP5.12
Rot. Bonds11

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

3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid (PubChem CID 146241184) has the molecular formula C32H38Cl2FN7O4 and a molecular weight of 674.61 g/mol. Its IUPAC name is 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid
PubChem CID146241184
Molecular FormulaC32H38Cl2FN7O4
Molecular Weight674.61 g/mol
Exact Mass673.23
IUPAC Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid
SMILESCNC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)c(F)c3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H38Cl2FN7O4/c1-36-32(45)38-18-21-2-5-41(6-3-21)20-22-12-28(23-14-24(33)16-25(34)15-23)39-29(13-22)46-26-17-27(35)31(37-19-26)42-10-8-40(9-11-42)7-4-30(43)44/h12-17,19,21H,2-11,18,20H2,1H3,(H,43,44)(H2,36,38,45)
InChIKeyDQVSCMUKWLHSNX-UHFFFAOYSA-N
XLogP5.12
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.61
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-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-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid (CID 146241184) is 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid is CNC(=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-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid?
The InChIKey is DQVSCMUKWLHSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2FN7O4/c1-36-32(45)38-18-21-2-5-41(6-3-21)20-22-12-28(23-14-24(33)16-25(34)15-23)39-29(13-22)46-26-17-27(35)31(37-19-26)42-10-8-40(9-11-42)7-4-30(43)44/h12-17,19,21H,2-11,18,20H2,1H3,(H,43,44)(H2,36,38,45).
What are the key properties of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid?
3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid has a molecular weight of 674.61 g/mol, XLogP of 5.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-3-fluoro-2-pyridinyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 146241184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).