2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid

C25H31FIN3O5 — CID 178149792

IUPAC2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid
SMILESCc1cc(OC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(F)cn2)c(C(=O)O)cc1I
InChIInChI=1S/C25H31FIN3O5/c1-15-10-21(18(23(31)32)11-19(15)27)34-22(20-7-6-17(26)12-28-20)14-29-8-9-30(16(2)13-29)24(33)35-25(3,4)5/h6-7,10-12,16,22H,8-9,13-14H2,1-5H3,(H,31,32)/t16-,22?/m1/s1
InChIKeyLUIHNEWBHCRDJG-XESZBRCGSA-N
MW599.44 g/mol
LogP4.89
Rot. Bonds6

About 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid

2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid (PubChem CID 178149792) has the molecular formula C25H31FIN3O5 and a molecular weight of 599.44 g/mol. Its IUPAC name is 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid
PubChem CID178149792
Molecular FormulaC25H31FIN3O5
Molecular Weight599.44 g/mol
Exact Mass599.13
IUPAC Name2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid
SMILESCc1cc(OC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(F)cn2)c(C(=O)O)cc1I
InChIInChI=1S/C25H31FIN3O5/c1-15-10-21(18(23(31)32)11-19(15)27)34-22(20-7-6-17(26)12-28-20)14-29-8-9-30(16(2)13-29)24(33)35-25(3,4)5/h6-7,10-12,16,22H,8-9,13-14H2,1-5H3,(H,31,32)/t16-,22?/m1/s1
InChIKeyLUIHNEWBHCRDJG-XESZBRCGSA-N
XLogP4.89
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid?
The IUPAC name of 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid (CID 178149792) is 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid.
What is the SMILES notation for 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid?
The canonical SMILES for 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid is Cc1cc(OC(CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2ccc(F)cn2)c(C(=O)O)cc1I.
What is the InChIKey of 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid?
The InChIKey is LUIHNEWBHCRDJG-XESZBRCGSA-N. The full InChI is InChI=1S/C25H31FIN3O5/c1-15-10-21(18(23(31)32)11-19(15)27)34-22(20-7-6-17(26)12-28-20)14-29-8-9-30(16(2)13-29)24(33)35-25(3,4)5/h6-7,10-12,16,22H,8-9,13-14H2,1-5H3,(H,31,32)/t16-,22?/m1/s1.
What are the key properties of 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid?
2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid has a molecular weight of 599.44 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoro-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-iodo-4-methylbenzoic acid is sourced from PubChem (CID 178149792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).