6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile

C21H23FN4O2 — CID 145425968

IUPAC6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile
SMILESCC(C)c1ccc(CC(=O)CC2CN(c3ccc(C#N)nn3)C[C@H]2O)c(F)c1
InChIInChI=1S/C21H23FN4O2/c1-13(2)14-3-4-15(19(22)9-14)7-18(27)8-16-11-26(12-20(16)28)21-6-5-17(10-23)24-25-21/h3-6,9,13,16,20,28H,7-8,11-12H2,1-2H3/t16?,20-/m1/s1
InChIKeyPKPMZNAYLPVACV-OTOKDRCRSA-N
MW382.44 g/mol
LogP2.61
Rot. Bonds6

About 6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile

6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile (PubChem CID 145425968) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile
PubChem CID145425968
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile
SMILESCC(C)c1ccc(CC(=O)CC2CN(c3ccc(C#N)nn3)C[C@H]2O)c(F)c1
InChIInChI=1S/C21H23FN4O2/c1-13(2)14-3-4-15(19(22)9-14)7-18(27)8-16-11-26(12-20(16)28)21-6-5-17(10-23)24-25-21/h3-6,9,13,16,20,28H,7-8,11-12H2,1-2H3/t16?,20-/m1/s1
InChIKeyPKPMZNAYLPVACV-OTOKDRCRSA-N
XLogP2.61
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[3-oxo-4-[2-oxo-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 145425940
6-[3-[3-(3-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 145425953
N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 139547772
1-[1-(6-cyanopyridazin-3-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 145425802
1-[(3S,4R)-1-(6-cyanopyridazin-3-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548160
6-[3-[3-[4-(1-aminopropan-2-yl)phenyl]-2-oxopropyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 145426005
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide;methanol
CID 145425836
(4-propan-2-ylphenyl) 4-(6-cyanopyridazin-3-yl)piperazine-1-carboxylate
CID 139547658
1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548282
1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548283
1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548157
N-[(3S)-1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-[4-(1-hydroxypropan-2-yl)phenyl]acetamide
CID 139547940

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile?
The IUPAC name of 6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile (CID 145425968) is 6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile is CC(C)c1ccc(CC(=O)CC2CN(c3ccc(C#N)nn3)C[C@H]2O)c(F)c1.
What is the InChIKey of 6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile?
The InChIKey is PKPMZNAYLPVACV-OTOKDRCRSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-13(2)14-3-4-15(19(22)9-14)7-18(27)8-16-11-26(12-20(16)28)21-6-5-17(10-23)24-25-21/h3-6,9,13,16,20,28H,7-8,11-12H2,1-2H3/t16?,20-/m1/s1.
What are the key properties of 6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile?
6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile has a molecular weight of 382.44 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-3-[3-(2-fluoro-4-propan-2-ylphenyl)-2-oxopropyl]-4-hydroxypyrrolidin-1-yl]pyridazine-3-carbonitrile is sourced from PubChem (CID 145425968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).