2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid

C25H31ClFN3O5 — CID 90175579

About 2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid

2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid (PubChem CID 90175579) has the molecular formula C25H31ClFN3O5 and a molecular weight of 507.99 g/mol. Its IUPAC name is 2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid
• PubChem CID: 90175579
• Molecular Formula: C25H31ClFN3O5
• Molecular Weight: 507.99 g/mol
• Exact Mass: 507.19
• IUPAC Name: 2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid
• SMILES: COc1cc(N2CCC(Oc3ccc(N4C[C@H](OC)[C@@H](F)[C@@H]4CC(=O)O)cc3)C(C)C2)c(Cl)cn1
• InChI: InChI=1S/C25H31ClFN3O5/c1-15-13-29(19-10-23(34-3)28-12-18(19)26)9-8-21(15)35-17-6-4-16(5-7-17)30-14-22(33-2)25(27)20(30)11-24(31)32/h4-7,10,12,15,20-22,25H,8-9,11,13-14H2,1-3H3,(H,31,32)/t15?,20-,21?,22-,25-/m0/s1
• InChIKey: CVFIMKYUJYSAOG-ZFDRYVBCSA-N
• XLogP: 4.05
• TPSA: 84.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.99
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid (CID 90175579) is 2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid is COc1cc(N2CCC(Oc3ccc(N4C[C@H](OC)[C@@H](F)[C@@H]4CC(=O)O)cc3)C(C)C2)c(Cl)cn1.

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

The InChIKey is CVFIMKYUJYSAOG-ZFDRYVBCSA-N. The full InChI is InChI=1S/C25H31ClFN3O5/c1-15-13-29(19-10-23(34-3)28-12-18(19)26)9-8-21(15)35-17-6-4-16(5-7-17)30-14-22(33-2)25(27)20(30)11-24(31)32/h4-7,10,12,15,20-22,25H,8-9,11,13-14H2,1-3H3,(H,31,32)/t15?,20-,21?,22-,25-/m0/s1.

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

2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid has a molecular weight of 507.99 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4S)-1-[4-[1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-3-fluoro-4-methoxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 90175579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).