4-[[(2S,4S)-1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C30H31ClFN3O5 — CID 44605622

IUPAC4-[[(2S,4S)-1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIInChI=1S/C30H31ClFN3O5/c31-25-13-18(5-10-26(25)34-29(37)28-24-4-2-1-3-19(24)11-12-33-28)14-27(36)35-16-21(32)15-22(35)17-40-23-8-6-20(7-9-23)30(38)39/h1-5,10-13,20-23H,6-9,14-17H2,(H,34,37)(H,38,39)/t20?,21-,22-,23?/m0/s1
InChIKeyQJFCUEMVPBWIIV-NULCOVKLSA-N
MW568.05 g/mol
LogP5.28
Rot. Bonds8

About 4-[[(2S,4S)-1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44605622) has the molecular formula C30H31ClFN3O5 and a molecular weight of 568.05 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID44605622
Molecular FormulaC30H31ClFN3O5
Molecular Weight568.05 g/mol
Exact Mass567.19
IUPAC Name4-[[(2S,4S)-1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1nccc2ccccc12
InChIInChI=1S/C30H31ClFN3O5/c31-25-13-18(5-10-26(25)34-29(37)28-24-4-2-1-3-19(24)11-12-33-28)14-27(36)35-16-21(32)15-22(35)17-40-23-8-6-20(7-9-23)30(38)39/h1-5,10-13,20-23H,6-9,14-17H2,(H,34,37)(H,38,39)/t20?,21-,22-,23?/m0/s1
InChIKeyQJFCUEMVPBWIIV-NULCOVKLSA-N
XLogP5.28
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 55.28
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-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44605622) is 4-[[(2S,4S)-1-[2-[3-chloro-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-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(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-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is QJFCUEMVPBWIIV-NULCOVKLSA-N. The full InChI is InChI=1S/C30H31ClFN3O5/c31-25-13-18(5-10-26(25)34-29(37)28-24-4-2-1-3-19(24)11-12-33-28)14-27(36)35-16-21(32)15-22(35)17-40-23-8-6-20(7-9-23)30(38)39/h1-5,10-13,20-23H,6-9,14-17H2,(H,34,37)(H,38,39)/t20?,21-,22-,23?/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 568.05 g/mol, XLogP of 5.28, 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-[3-chloro-4-(isoquinoline-1-carbonylamino)phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44605622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).