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

C33H34ClFN4O4 — CID 135282959

IUPAC6-[[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
SMILESCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1)C1CCNCC1
InChIInChI=1S/C33H34ClFN4O4/c1-31(42,22-8-12-37-13-9-22)24-14-27-29(28(35)15-24)33(23-3-5-25(34)6-4-23,43-20-32(19-40)10-11-32)39(30(27)41)18-26-7-2-21(16-36)17-38-26/h2-7,14-15,17,22,37,40,42H,8-13,18-20H2,1H3
InChIKeyNFSWATKGUGXRKR-UHFFFAOYSA-N
MW605.11 g/mol
LogP4.60
Rot. Bonds9

About 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

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 (PubChem CID 135282959) has the molecular formula C33H34ClFN4O4 and a molecular weight of 605.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID135282959
Molecular FormulaC33H34ClFN4O4
Molecular Weight605.11 g/mol
Exact Mass604.23
IUPAC Name6-[[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
SMILESCC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1)C1CCNCC1
InChIInChI=1S/C33H34ClFN4O4/c1-31(42,22-8-12-37-13-9-22)24-14-27-29(28(35)15-24)33(23-3-5-25(34)6-4-23,43-20-32(19-40)10-11-32)39(30(27)41)18-26-7-2-21(16-36)17-38-26/h2-7,14-15,17,22,37,40,42H,8-13,18-20H2,1H3
InChIKeyNFSWATKGUGXRKR-UHFFFAOYSA-N
XLogP4.60
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.11
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-[1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]isoindol-1-one
CID 137498019
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
6-[[(1R)-5-acetyl-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282594
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
6-[[(1R)-1-(4-chlorophenyl)-1-cyclopentyloxy-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 142440651
2-(4-chlorobenzoyl)-3-fluoro-5-[1-hydroxy-1-(oxan-4-yl)ethyl]benzoic acid;1-[[(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]cyclopropane-1-carboxamide;6-[[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[1-hydroxy-1-(oxan-4-yl)ethyl]-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 158386097
4-[[(1R)-1-(4-chlorophenyl)-7-fluoro-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-[(1S)-1-hydroxy-1-(1-methylimidazol-4-yl)propyl]-3-oxoisoindol-2-yl]methyl]benzonitrile
CID 154733001
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-[(1S)-1-hydroxy-1-(1-methylpyrazol-3-yl)propyl]-3-oxo-1-[(1S)-3-oxocyclopentyl]oxyisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 175309496
3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 135282912
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[(1R)-1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 156800865
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-hydroxy-1-(1-hydroxycyclohexyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one
CID 156536171

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cn1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1)C1CCNCC1.
What is the InChIKey of 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?
The InChIKey is NFSWATKGUGXRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN4O4/c1-31(42,22-8-12-37-13-9-22)24-14-27-29(28(35)15-24)33(23-3-5-25(34)6-4-23,43-20-32(19-40)10-11-32)39(30(27)41)18-26-7-2-21(16-36)17-38-26/h2-7,14-15,17,22,37,40,42H,8-13,18-20H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 605.11 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135282959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).