4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C33H30FN7O2 — CID 165410578

IUPAC4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(F)cc(CN4C[C@]5(C)C[C@H]4CO5)cc3C2=O)c1
InChIInChI=1S/C33H30FN7O2/c1-33-12-23(16-43-33)40(17-33)14-20-8-26-27(28(34)9-20)15-41(32(26)42)30-11-22(10-29(37-30)21-4-5-21)24-6-3-19(13-35)7-25(24)31-38-36-18-39(31)2/h3,6-11,18,21,23H,4-5,12,14-17H2,1-2H3/t23-,33-/m0/s1
InChIKeyMMQQFPBRHGBHPM-WYOOIXGGSA-N
MW575.65 g/mol
LogP4.96
Rot. Bonds6

About 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410578) has the molecular formula C33H30FN7O2 and a molecular weight of 575.65 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID165410578
Molecular FormulaC33H30FN7O2
Molecular Weight575.65 g/mol
Exact Mass575.24
IUPAC Name4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(F)cc(CN4C[C@]5(C)C[C@H]4CO5)cc3C2=O)c1
InChIInChI=1S/C33H30FN7O2/c1-33-12-23(16-43-33)40(17-33)14-20-8-26-27(28(34)9-20)15-41(32(26)42)30-11-22(10-29(37-30)21-4-5-21)24-6-3-19(13-35)7-25(24)31-38-36-18-39(31)2/h3,6-11,18,21,23H,4-5,12,14-17H2,1-2H3/t23-,33-/m0/s1
InChIKeyMMQQFPBRHGBHPM-WYOOIXGGSA-N
XLogP4.96
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.65
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410578) is 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(F)cc(CN4C[C@]5(C)C[C@H]4CO5)cc3C2=O)c1.
What is the InChIKey of 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is MMQQFPBRHGBHPM-WYOOIXGGSA-N. The full InChI is InChI=1S/C33H30FN7O2/c1-33-12-23(16-43-33)40(17-33)14-20-8-26-27(28(34)9-20)15-41(32(26)42)30-11-22(10-29(37-30)21-4-5-21)24-6-3-19(13-35)7-25(24)31-38-36-18-39(31)2/h3,6-11,18,21,23H,4-5,12,14-17H2,1-2H3/t23-,33-/m0/s1.
What are the key properties of 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 575.65 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-1-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165410578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).