4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H30F3N3O5 — CID 57394843

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)c(F)c3o2)c2cc(F)ccc21
InChIInChI=1S/C30H30F3N3O5/c1-35-14-23(22-12-18(31)5-9-25(22)35)29-34-24-8-4-17(27(33)28(24)41-29)10-26(37)36-13-19(32)11-20(36)15-40-21-6-2-16(3-7-21)30(38)39/h4-5,8-9,12,14,16,19-21H,2-3,6-7,10-11,13,15H2,1H3,(H,38,39)/t16?,19-,20-,21?/m0/s1
InChIKeyCYLZWGSNSREJFE-WDEXLOMXSA-N
MW569.58 g/mol
LogP5.41
Rot. Bonds7

About 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 57394843) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID57394843
Molecular FormulaC30H30F3N3O5
Molecular Weight569.58 g/mol
Exact Mass569.21
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)c(F)c3o2)c2cc(F)ccc21
InChIInChI=1S/C30H30F3N3O5/c1-35-14-23(22-12-18(31)5-9-25(22)35)29-34-24-8-4-17(27(33)28(24)41-29)10-26(37)36-13-19(32)11-20(36)15-40-21-6-2-16(3-7-21)30(38)39/h4-5,8-9,12,14,16,19-21H,2-3,6-7,10-11,13,15H2,1H3,(H,38,39)/t16?,19-,20-,21?/m0/s1
InChIKeyCYLZWGSNSREJFE-WDEXLOMXSA-N
XLogP5.41
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 57394843) is 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)c(F)c3o2)c2cc(F)ccc21.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is CYLZWGSNSREJFE-WDEXLOMXSA-N. The full InChI is InChI=1S/C30H30F3N3O5/c1-35-14-23(22-12-18(31)5-9-25(22)35)29-34-24-8-4-17(27(33)28(24)41-29)10-26(37)36-13-19(32)11-20(36)15-40-21-6-2-16(3-7-21)30(38)39/h4-5,8-9,12,14,16,19-21H,2-3,6-7,10-11,13,15H2,1H3,(H,38,39)/t16?,19-,20-,21?/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 569.58 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(5-fluoro-1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57394843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).