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

C25H31ClFN3O5 — CID 171346699

IUPAC2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](F)[C@@H](OC)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIInChI=1S/C25H31ClFN3O5/c1-15-13-29(20-10-23(33-2)28-12-18(20)26)9-8-22(15)35-17-6-4-16(5-7-17)30-14-19(27)25(34-3)21(30)11-24(31)32/h4-7,10,12,15,19,21-22,25H,8-9,11,13-14H2,1-3H3,(H,31,32)/t15-,19+,21+,22-,25-/m1/s1
InChIKeyGOIBKNSIPDPUKI-CEWBVGSFSA-N
MW507.99 g/mol
LogP4.05
Rot. Bonds8

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

2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid (PubChem CID 171346699) has the molecular formula C25H31ClFN3O5 and a molecular weight of 507.99 g/mol. Its IUPAC name is 2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid
PubChem CID171346699
Molecular FormulaC25H31ClFN3O5
Molecular Weight507.99 g/mol
Exact Mass507.19
IUPAC Name2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid
SMILESCOc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](F)[C@@H](OC)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIInChI=1S/C25H31ClFN3O5/c1-15-13-29(20-10-23(33-2)28-12-18(20)26)9-8-22(15)35-17-6-4-16(5-7-17)30-14-19(27)25(34-3)21(30)11-24(31)32/h4-7,10,12,15,19,21-22,25H,8-9,11,13-14H2,1-3H3,(H,31,32)/t15-,19+,21+,22-,25-/m1/s1
InChIKeyGOIBKNSIPDPUKI-CEWBVGSFSA-N
XLogP4.05
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.99
LogP ≤ 54.05
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,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid (CID 171346699) is 2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid is COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](F)[C@@H](OC)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1.
What is the InChIKey of 2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid?
The InChIKey is GOIBKNSIPDPUKI-CEWBVGSFSA-N. The full InChI is InChI=1S/C25H31ClFN3O5/c1-15-13-29(20-10-23(33-2)28-12-18(20)26)9-8-22(15)35-17-6-4-16(5-7-17)30-14-19(27)25(34-3)21(30)11-24(31)32/h4-7,10,12,15,19,21-22,25H,8-9,11,13-14H2,1-3H3,(H,31,32)/t15-,19+,21+,22-,25-/m1/s1.
What are the key properties of 2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid?
2-[(2S,3S,4S)-1-[4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-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-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-fluoro-3-methoxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 171346699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).