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

C28H31F2N3O5 — CID 44604820

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)c(F)c2o1
InChIInChI=1S/C28H31F2N3O5/c1-16-4-2-3-5-22(16)31-28-32-23-11-8-18(25(30)26(23)38-28)12-24(34)33-14-19(29)13-20(33)15-37-21-9-6-17(7-10-21)27(35)36/h2-5,8,11,17,19-21H,6-7,9-10,12-15H2,1H3,(H,31,32)(H,35,36)/t17?,19-,20-,21?/m0/s1
InChIKeyPZAWHTBRRKZOPW-WWFYLNGCSA-N
MW527.57 g/mol
LogP5.16
Rot. Bonds8

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

4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44604820) has the molecular formula C28H31F2N3O5 and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-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-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID44604820
Molecular FormulaC28H31F2N3O5
Molecular Weight527.57 g/mol
Exact Mass527.22
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)c(F)c2o1
InChIInChI=1S/C28H31F2N3O5/c1-16-4-2-3-5-22(16)31-28-32-23-11-8-18(25(30)26(23)38-28)12-24(34)33-14-19(29)13-20(33)15-37-21-9-6-17(7-10-21)27(35)36/h2-5,8,11,17,19-21H,6-7,9-10,12-15H2,1H3,(H,31,32)(H,35,36)/t17?,19-,20-,21?/m0/s1
InChIKeyPZAWHTBRRKZOPW-WWFYLNGCSA-N
XLogP5.16
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-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-(2-methylanilino)-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-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44604820) is 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-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-(2-methylanilino)-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-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COC3CCC(C(=O)O)CC3)c(F)c2o1.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is PZAWHTBRRKZOPW-WWFYLNGCSA-N. The full InChI is InChI=1S/C28H31F2N3O5/c1-16-4-2-3-5-22(16)31-28-32-23-11-8-18(25(30)26(23)38-28)12-24(34)33-14-19(29)13-20(33)15-37-21-9-6-17(7-10-21)27(35)36/h2-5,8,11,17,19-21H,6-7,9-10,12-15H2,1H3,(H,31,32)(H,35,36)/t17?,19-,20-,21?/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 527.57 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 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-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44604820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).