6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile

C33H29ClFN5O4 — CID 175309496

IUPAC6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile
SMILESCC[C@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(O[C@H]1CCC(=O)C1)c1ccc(Cl)cc1)c1ccn(C)n1
InChIInChI=1S/C33H29ClFN5O4/c1-3-32(43,29-12-13-39(2)38-29)22-14-27-30(28(35)15-22)33(21-5-7-23(34)8-6-21,44-26-11-10-25(41)16-26)40(31(27)42)19-24-9-4-20(17-36)18-37-24/h4-9,12-15,18,26,43H,3,10-11,16,19H2,1-2H3/t26-,32-,33+/m0/s1
InChIKeyKAQJUMDCNVVYRO-FRJUPVQCSA-N
MW614.08 g/mol
LogP5.12
Rot. Bonds8

About 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile

6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 175309496) has the molecular formula C33H29ClFN5O4 and a molecular weight of 614.08 g/mol. Its IUPAC name is 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile
PubChem CID175309496
Molecular FormulaC33H29ClFN5O4
Molecular Weight614.08 g/mol
Exact Mass613.19
IUPAC Name6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile
SMILESCC[C@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(O[C@H]1CCC(=O)C1)c1ccc(Cl)cc1)c1ccn(C)n1
InChIInChI=1S/C33H29ClFN5O4/c1-3-32(43,29-12-13-39(2)38-29)22-14-27-30(28(35)15-22)33(21-5-7-23(34)8-6-21,44-26-11-10-25(41)16-26)40(31(27)42)19-24-9-4-20(17-36)18-37-24/h4-9,12-15,18,26,43H,3,10-11,16,19H2,1-2H3/t26-,32-,33+/m0/s1
InChIKeyKAQJUMDCNVVYRO-FRJUPVQCSA-N
XLogP5.12
TPSA121.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.08
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-3-oxo-1-[(1S)-3-oxocyclopentyl]oxy-5-[(1S)-2,2,2-trifluoro-1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]isoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 175309514
6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxo-1-[(3S)-oxolan-3-yl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 137498006
6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 142440651
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-[1-(4-fluoropiperidin-4-yl)-1-hydroxypropyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
CID 175309509
6-[[1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-5-[1-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 137497981
6-[[5-bromo-1-(4-chlorophenyl)-1-(2-ethylcyclopentyl)oxy-7-fluoro-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 158033861
6-[[1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-(1-hydroxy-1-piperidin-4-ylethyl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282959
6-[[5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-(3-hydroxycyclobutyl)oxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282834
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1S)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-3-[(1S)-3-oxocyclopentyl]oxyisoindol-1-one
CID 175309472
6-[[(1R)-1-(4-chlorophenyl)-1-[(1-cyanocyclopropyl)methoxy]-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282567
N-[[(1R)-1-(4-chlorophenyl)-2-[(5-cyano-2-pyridinyl)methyl]-7-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-1-yl]oxymethyl]cyclopropanecarboxamide
CID 152599876
2-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[(3-hydroxycyclobutyl)methoxy]-5-[1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]pyrimidine-5-carbonitrile
CID 137498025

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile (CID 175309496) is 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile is CC[C@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)[C@@]2(O[C@H]1CCC(=O)C1)c1ccc(Cl)cc1)c1ccn(C)n1.
What is the InChIKey of 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is KAQJUMDCNVVYRO-FRJUPVQCSA-N. The full InChI is InChI=1S/C33H29ClFN5O4/c1-3-32(43,29-12-13-39(2)38-29)22-14-27-30(28(35)15-22)33(21-5-7-23(34)8-6-21,44-26-11-10-25(41)16-26)40(31(27)42)19-24-9-4-20(17-36)18-37-24/h4-9,12-15,18,26,43H,3,10-11,16,19H2,1-2H3/t26-,32-,33+/m0/s1.
What are the key properties of 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile?
6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 614.08 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 175309496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).