4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-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

C32H28FN7O2 — CID 165410957

IUPAC4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-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@@H]5C[C@H]4CO5)cc3C2=O)c1
InChIInChI=1S/C32H28FN7O2/c1-38-17-35-37-31(38)25-6-18(12-34)2-5-24(25)21-9-29(20-3-4-20)36-30(10-21)40-15-27-26(32(40)41)7-19(8-28(27)33)13-39-14-23-11-22(39)16-42-23/h2,5-10,17,20,22-23H,3-4,11,13-16H2,1H3/t22-,23-/m0/s1
InChIKeyWSFRPSYIDLWPJG-GOTSBHOMSA-N
MW561.62 g/mol
LogP4.57
Rot. Bonds6

About 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-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)-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 165410957) has the molecular formula C32H28FN7O2 and a molecular weight of 561.62 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-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)-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 CID165410957
Molecular FormulaC32H28FN7O2
Molecular Weight561.62 g/mol
Exact Mass561.23
IUPAC Name4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-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@@H]5C[C@H]4CO5)cc3C2=O)c1
InChIInChI=1S/C32H28FN7O2/c1-38-17-35-37-31(38)25-6-18(12-34)2-5-24(25)21-9-29(20-3-4-20)36-30(10-21)40-15-27-26(32(40)41)7-19(8-28(27)33)13-39-14-23-11-22(39)16-42-23/h2,5-10,17,20,22-23H,3-4,11,13-16H2,1H3/t22-,23-/m0/s1
InChIKeyWSFRPSYIDLWPJG-GOTSBHOMSA-N
XLogP4.57
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-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)-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)-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 165410957) is 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-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)-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)-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@@H]5C[C@H]4CO5)cc3C2=O)c1.
What is the InChIKey of 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-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 WSFRPSYIDLWPJG-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H28FN7O2/c1-38-17-35-37-31(38)25-6-18(12-34)2-5-24(25)21-9-29(20-3-4-20)36-30(10-21)40-15-27-26(32(40)41)7-19(8-28(27)33)13-39-14-23-11-22(39)16-42-23/h2,5-10,17,20,22-23H,3-4,11,13-16H2,1H3/t22-,23-/m0/s1.
What are the key properties of 4-[2-cyclopropyl-6-[7-fluoro-5-[[(1S,4S)-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)-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 561.62 g/mol, XLogP of 4.57, 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)-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 165410957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).