2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one

C32H32F2N4O2 — CID 172580982

IUPAC2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one
SMILESO=C(c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CN4CCCCC4)cc3C2=O)c1)N1CC(F)C1
InChIInChI=1S/C32H32F2N4O2/c33-24-8-9-26(28(15-24)31(39)37-18-25(34)19-37)23-13-29(21-6-7-21)35-30(14-23)38-17-22-5-4-20(12-27(22)32(38)40)16-36-10-2-1-3-11-36/h4-5,8-9,12-15,21,25H,1-3,6-7,10-11,16-19H2
InChIKeyKRSVGLSMOPYXLK-UHFFFAOYSA-N
MW542.63 g/mol
LogP5.71
Rot. Bonds6

About 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one

2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one (PubChem CID 172580982) has the molecular formula C32H32F2N4O2 and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one
PubChem CID172580982
Molecular FormulaC32H32F2N4O2
Molecular Weight542.63 g/mol
Exact Mass542.25
IUPAC Name2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one
SMILESO=C(c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CN4CCCCC4)cc3C2=O)c1)N1CC(F)C1
InChIInChI=1S/C32H32F2N4O2/c33-24-8-9-26(28(15-24)31(39)37-18-25(34)19-37)23-13-29(21-6-7-21)35-30(14-23)38-17-22-5-4-20(12-27(22)32(38)40)16-36-10-2-1-3-11-36/h4-5,8-9,12-15,21,25H,1-3,6-7,10-11,16-19H2
InChIKeyKRSVGLSMOPYXLK-UHFFFAOYSA-N
XLogP5.71
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one;ethane
CID 172580981
3-chloro-6-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-7-oxo-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridine-4-carbonitrile
CID 172580934
4-[2-[5-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165411376
2-[2-cyclopropyl-6-[4-cyclopropyl-7-oxo-2-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-5-fluoro-N,N-dimethylbenzamide
CID 172581039
[2-(6-chloro-2-cyclopropylpyrimidin-4-yl)-5-fluorophenyl]-(3-fluoroazetidin-1-yl)methanone
CID 172581072
2-[6-cyclopropyl-4-[2,4-difluoro-6-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-3H-isoindol-1-one
CID 165410866
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one
CID 165411412
[4-[(6-fluoronaphthalen-2-yl)methyl]-1,4-diazepan-1-yl]-(2-phenylphenyl)methanone
CID 45269377
N-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-1-(2-methylpropyl)-2-oxo-5-(piperidin-1-ylmethyl)pyridine-3-carboxamide
CID 176972470
4-[2-[5-[(2-cyclobutylpropan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]-6-cyclopropyl-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165411221
4-[2-cyclopropyl-6-[5-[[[(3R)-1-methyl-2-oxopyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 165411413
N-[6-cyclopropyl-4-[2-(3-fluoroazetidine-1-carbonyl)-4-hydroxyphenyl]-2-pyridinyl]-5-[(2-methoxyethylamino)methyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 176972860

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one (CID 172580982) is 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one is O=C(c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3ccc(CN4CCCCC4)cc3C2=O)c1)N1CC(F)C1.
What is the InChIKey of 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one?
The InChIKey is KRSVGLSMOPYXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N4O2/c33-24-8-9-26(28(15-24)31(39)37-18-25(34)19-37)23-13-29(21-6-7-21)35-30(14-23)38-17-22-5-4-20(12-27(22)32(38)40)16-36-10-2-1-3-11-36/h4-5,8-9,12-15,21,25H,1-3,6-7,10-11,16-19H2.
What are the key properties of 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one?
2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one has a molecular weight of 542.63 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-4-[4-fluoro-2-(3-fluoroazetidine-1-carbonyl)phenyl]-2-pyridinyl]-6-(piperidin-1-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 172580982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).