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

C30H34Cl2FN5O3 — CID 146241166

IUPAC2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCc1nc(N2CCN(C)CC2)ccc1Oc1nc(-c2cc(Cl)cc(Cl)c2)cc(CN2CCC(CC(=O)O)CC2)c1F
InChIInChI=1S/C30H34Cl2FN5O3/c1-19-26(3-4-27(34-19)38-11-9-36(2)10-12-38)41-30-29(33)22(18-37-7-5-20(6-8-37)13-28(39)40)16-25(35-30)21-14-23(31)17-24(32)15-21/h3-4,14-17,20H,5-13,18H2,1-2H3,(H,39,40)
InChIKeyMAAQFHPMDQYLSZ-UHFFFAOYSA-N
MW602.54 g/mol
LogP6.13
Rot. Bonds8

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

2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146241166) has the molecular formula C30H34Cl2FN5O3 and a molecular weight of 602.54 g/mol. Its IUPAC name is 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
PubChem CID146241166
Molecular FormulaC30H34Cl2FN5O3
Molecular Weight602.54 g/mol
Exact Mass601.20
IUPAC Name2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
SMILESCc1nc(N2CCN(C)CC2)ccc1Oc1nc(-c2cc(Cl)cc(Cl)c2)cc(CN2CCC(CC(=O)O)CC2)c1F
InChIInChI=1S/C30H34Cl2FN5O3/c1-19-26(3-4-27(34-19)38-11-9-36(2)10-12-38)41-30-29(33)22(18-37-7-5-20(6-8-37)13-28(39)40)16-25(35-30)21-14-23(31)17-24(32)15-21/h3-4,14-17,20H,5-13,18H2,1-2H3,(H,39,40)
InChIKeyMAAQFHPMDQYLSZ-UHFFFAOYSA-N
XLogP6.13
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146241166) is 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is Cc1nc(N2CCN(C)CC2)ccc1Oc1nc(-c2cc(Cl)cc(Cl)c2)cc(CN2CCC(CC(=O)O)CC2)c1F.
What is the InChIKey of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is MAAQFHPMDQYLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O3/c1-19-26(3-4-27(34-19)38-11-9-36(2)10-12-38)41-30-29(33)22(18-37-7-5-20(6-8-37)13-28(39)40)16-25(35-30)21-14-23(31)17-24(32)15-21/h3-4,14-17,20H,5-13,18H2,1-2H3,(H,39,40).
What are the key properties of 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 602.54 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-(3,5-dichlorophenyl)-3-fluoro-2-[[2-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146241166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).