4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H32ClF2N3O5 — CID 142151604

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1[nH]c2ccccc2c1C(=O)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C30H32ClF2N3O5/c1-16-28(22-4-2-3-5-25(22)34-16)29(38)35-26-13-24(33)18(10-23(26)31)11-27(37)36-14-19(32)12-20(36)15-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,17,19-21,34H,6-9,11-12,14-15H2,1H3,(H,35,38)(H,39,40)/t17?,19-,20-,21?/m0/s1
InChIKeyTUBQSIKMFOLBOT-WWFYLNGCSA-N
MW588.05 g/mol
LogP5.66
Rot. Bonds8

About 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 142151604) has the molecular formula C30H32ClF2N3O5 and a molecular weight of 588.05 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID142151604
Molecular FormulaC30H32ClF2N3O5
Molecular Weight588.05 g/mol
Exact Mass587.20
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCc1[nH]c2ccccc2c1C(=O)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl
InChIInChI=1S/C30H32ClF2N3O5/c1-16-28(22-4-2-3-5-25(22)34-16)29(38)35-26-13-24(33)18(10-23(26)31)11-27(37)36-14-19(32)12-20(36)15-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,17,19-21,34H,6-9,11-12,14-15H2,1H3,(H,35,38)(H,39,40)/t17?,19-,20-,21?/m0/s1
InChIKeyTUBQSIKMFOLBOT-WWFYLNGCSA-N
XLogP5.66
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.05
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 142151604) is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cc1[nH]c2ccccc2c1C(=O)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is TUBQSIKMFOLBOT-WWFYLNGCSA-N. The full InChI is InChI=1S/C30H32ClF2N3O5/c1-16-28(22-4-2-3-5-25(22)34-16)29(38)35-26-13-24(33)18(10-23(26)31)11-27(37)36-14-19(32)12-20(36)15-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,17,19-21,34H,6-9,11-12,14-15H2,1H3,(H,35,38)(H,39,40)/t17?,19-,20-,21?/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 588.05 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methyl-1H-indole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142151604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).