2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid

C24H29ClF2N4O4 — CID 90175573

About 2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid

2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid (PubChem CID 90175573) has the molecular formula C24H29ClF2N4O4 and a molecular weight of 510.97 g/mol. Its IUPAC name is 2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid
• PubChem CID: 90175573
• Molecular Formula: C24H29ClF2N4O4
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.18
• IUPAC Name: 2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid
• SMILES: COc1cc(N2CCC(Oc3ncc(N4C[C@H](F)[C@@H](C)[C@@H]4CC(=O)O)cc3F)C(C)C2)c(Cl)cn1
• InChI: InChI=1S/C24H29ClF2N4O4/c1-13-11-30(20-7-22(34-3)28-10-16(20)25)5-4-21(13)35-24-17(26)6-15(9-29-24)31-12-18(27)14(2)19(31)8-23(32)33/h6-7,9-10,13-14,18-19,21H,4-5,8,11-12H2,1-3H3,(H,32,33)/t13?,14-,18+,19+,21?/m1/s1
• InChIKey: RLFSUVOXHITODN-DLWLEHOWSA-N
• XLogP: 4.21
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid (CID 90175573) is 2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ncc(N4C[C@H](F)[C@@H](C)[C@@H]4CC(=O)O)cc3F)C(C)C2)c(Cl)cn1.

What is the InChIKey of 2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid?

The InChIKey is RLFSUVOXHITODN-DLWLEHOWSA-N. The full InChI is InChI=1S/C24H29ClF2N4O4/c1-13-11-30(20-7-22(34-3)28-10-16(20)25)5-4-21(13)35-24-17(26)6-15(9-29-24)31-12-18(27)14(2)19(31)8-23(32)33/h6-7,9-10,13-14,18-19,21H,4-5,8,11-12H2,1-3H3,(H,32,33)/t13?,14-,18+,19+,21?/m1/s1.

What are the key properties of 2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid?

2-[(2S,3S,4R)-1-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid has a molecular weight of 510.97 g/mol, XLogP of 4.21, 7 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-[6-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxy-5-fluoro-3-pyridinyl]-4-fluoro-3-methylpyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 90175573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).