4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H30ClF2N3O5 — CID 44605798

IUPAC4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIInChI=1S/C30H30ClF2N3O5/c31-24-11-19(25(33)14-26(24)35-29(38)28-23-4-2-1-3-17(23)9-10-34-28)12-27(37)36-15-20(32)13-21(36)16-41-22-7-5-18(6-8-22)30(39)40/h1-4,9-11,14,18,20-22H,5-8,12-13,15-16H2,(H,35,38)(H,39,40)/t18?,20-,21-,22?/m0/s1
InChIKeySZUPCMMPLNGIGG-IITXJAJYSA-N
MW586.04 g/mol
LogP5.42
Rot. Bonds8

About 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44605798) has the molecular formula C30H30ClF2N3O5 and a molecular weight of 586.04 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID44605798
Molecular FormulaC30H30ClF2N3O5
Molecular Weight586.04 g/mol
Exact Mass585.18
IUPAC Name4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIInChI=1S/C30H30ClF2N3O5/c31-24-11-19(25(33)14-26(24)35-29(38)28-23-4-2-1-3-17(23)9-10-34-28)12-27(37)36-15-20(32)13-21(36)16-41-22-7-5-18(6-8-22)30(39)40/h1-4,9-11,14,18,20-22H,5-8,12-13,15-16H2,(H,35,38)(H,39,40)/t18?,20-,21-,22?/m0/s1
InChIKeySZUPCMMPLNGIGG-IITXJAJYSA-N
XLogP5.42
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.04
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)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-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44605798) is 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)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-(isoquinoline-1-carbonylamino)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-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1nccc2ccccc12.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is SZUPCMMPLNGIGG-IITXJAJYSA-N. The full InChI is InChI=1S/C30H30ClF2N3O5/c31-24-11-19(25(33)14-26(24)35-29(38)28-23-4-2-1-3-17(23)9-10-34-28)12-27(37)36-15-20(32)13-21(36)16-41-22-7-5-18(6-8-22)30(39)40/h1-4,9-11,14,18,20-22H,5-8,12-13,15-16H2,(H,35,38)(H,39,40)/t18?,20-,21-,22?/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 586.04 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44605798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).