2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid

C26H33ClFN3O5 — CID 90175578

IUPAC2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4C[C@H](OC)[C@@H](C)[C@@H]4CC(=O)O)c(F)c3)C(C)C2)c(Cl)cn1
InChIInChI=1S/C26H33ClFN3O5/c1-15-13-30(22-10-25(35-4)29-12-18(22)27)8-7-23(15)36-17-5-6-20(19(28)9-17)31-14-24(34-3)16(2)21(31)11-26(32)33/h5-6,9-10,12,15-16,21,23-24H,7-8,11,13-14H2,1-4H3,(H,32,33)/t15?,16-,21-,23?,24-/m0/s1
InChIKeyKQFBNGZUGPXLAA-RRRRNRNVSA-N
MW522.02 g/mol
LogP4.49
Rot. Bonds8

About 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid

2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 90175578) has the molecular formula C26H33ClFN3O5 and a molecular weight of 522.02 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid
PubChem CID90175578
Molecular FormulaC26H33ClFN3O5
Molecular Weight522.02 g/mol
Exact Mass521.21
IUPAC Name2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CCC(Oc3ccc(N4C[C@H](OC)[C@@H](C)[C@@H]4CC(=O)O)c(F)c3)C(C)C2)c(Cl)cn1
InChIInChI=1S/C26H33ClFN3O5/c1-15-13-30(22-10-25(35-4)29-12-18(22)27)8-7-23(15)36-17-5-6-20(19(28)9-17)31-14-24(34-3)16(2)21(31)11-26(32)33/h5-6,9-10,12,15-16,21,23-24H,7-8,11,13-14H2,1-4H3,(H,32,33)/t15?,16-,21-,23?,24-/m0/s1
InChIKeyKQFBNGZUGPXLAA-RRRRNRNVSA-N
XLogP4.49
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.02
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid (CID 90175578) is 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4C[C@H](OC)[C@@H](C)[C@@H]4CC(=O)O)c(F)c3)C(C)C2)c(Cl)cn1.
What is the InChIKey of 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid?
The InChIKey is KQFBNGZUGPXLAA-RRRRNRNVSA-N. The full InChI is InChI=1S/C26H33ClFN3O5/c1-15-13-30(22-10-25(35-4)29-12-18(22)27)8-7-23(15)36-17-5-6-20(19(28)9-17)31-14-24(34-3)16(2)21(31)11-26(32)33/h5-6,9-10,12,15-16,21,23-24H,7-8,11,13-14H2,1-4H3,(H,32,33)/t15?,16-,21-,23?,24-/m0/s1.
What are the key properties of 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid?
2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 522.02 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4R)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-2-fluorophenyl]-4-methoxy-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 90175578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).