3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

C35H43FN4O5 — CID 121294242

IUPAC3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)F)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C35H43FN4O5/c1-23-6-5-7-31(38-23)40(22-35(2,3)36)34(43)28-11-10-27(44-4)19-30(28)39-16-13-24(14-17-39)21-45-32-18-26(12-15-37-32)29(20-33(41)42)25-8-9-25/h5-7,10-12,15,18-19,24-25,29H,8-9,13-14,16-17,20-22H2,1-4H3,(H,41,42)
InChIKeyDWIOJYBEKPUKKB-UHFFFAOYSA-N
MW618.75 g/mol
LogP6.45
Rot. Bonds13

About 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 121294242) has the molecular formula C35H43FN4O5 and a molecular weight of 618.75 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID121294242
Molecular FormulaC35H43FN4O5
Molecular Weight618.75 g/mol
Exact Mass618.32
IUPAC Name3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)F)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C35H43FN4O5/c1-23-6-5-7-31(38-23)40(22-35(2,3)36)34(43)28-11-10-27(44-4)19-30(28)39-16-13-24(14-17-39)21-45-32-18-26(12-15-37-32)29(20-33(41)42)25-8-9-25/h5-7,10-12,15,18-19,24-25,29H,8-9,13-14,16-17,20-22H2,1-4H3,(H,41,42)
InChIKeyDWIOJYBEKPUKKB-UHFFFAOYSA-N
XLogP6.45
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 121294242) is 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C(=O)N(CC(C)(C)F)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is DWIOJYBEKPUKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN4O5/c1-23-6-5-7-31(38-23)40(22-35(2,3)36)34(43)28-11-10-27(44-4)19-30(28)39-16-13-24(14-17-39)21-45-32-18-26(12-15-37-32)29(20-33(41)42)25-8-9-25/h5-7,10-12,15,18-19,24-25,29H,8-9,13-14,16-17,20-22H2,1-4H3,(H,41,42).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 618.75 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).