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

C30H31F2N3O5 — CID 57403561

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(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)c2ccccc21
InChIInChI=1S/C30H31F2N3O5/c1-34-15-23(22-4-2-3-5-25(22)34)29-33-24-11-8-18(27(32)28(24)40-29)12-26(36)35-14-19(31)13-20(35)16-39-21-9-6-17(7-10-21)30(37)38/h2-5,8,11,15,17,19-21H,6-7,9-10,12-14,16H2,1H3,(H,37,38)/t17?,19-,20-,21?/m0/s1
InChIKeyFFKODGIPAJTKDS-WWFYLNGCSA-N
MW551.59 g/mol
LogP5.27
Rot. Bonds7

About 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(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-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 57403561) has the molecular formula C30H31F2N3O5 and a molecular weight of 551.59 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(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-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID57403561
Molecular FormulaC30H31F2N3O5
Molecular Weight551.59 g/mol
Exact Mass551.22
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(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)c2ccccc21
InChIInChI=1S/C30H31F2N3O5/c1-34-15-23(22-4-2-3-5-25(22)34)29-33-24-11-8-18(27(32)28(24)40-29)12-26(36)35-14-19(31)13-20(35)16-39-21-9-6-17(7-10-21)30(37)38/h2-5,8,11,15,17,19-21H,6-7,9-10,12-14,16H2,1H3,(H,37,38)/t17?,19-,20-,21?/m0/s1
InChIKeyFFKODGIPAJTKDS-WWFYLNGCSA-N
XLogP5.27
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(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-(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-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 57403561) is 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(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-(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-(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)c2ccccc21.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is FFKODGIPAJTKDS-WWFYLNGCSA-N. The full InChI is InChI=1S/C30H31F2N3O5/c1-34-15-23(22-4-2-3-5-25(22)34)29-33-24-11-8-18(27(32)28(24)40-29)12-26(36)35-14-19(31)13-20(35)16-39-21-9-6-17(7-10-21)30(37)38/h2-5,8,11,15,17,19-21H,6-7,9-10,12-14,16H2,1H3,(H,37,38)/t17?,19-,20-,21?/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(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-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 551.59 g/mol, XLogP of 5.27, 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-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57403561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).