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

C32H30N8O2 — CID 165411413

IUPAC4-[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
SMILESCN1CC[C@@H](NCc2ccc3c(c2)C(=O)N(c2cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C4CC4)n2)C3)C1=O
InChIInChI=1S/C32H30N8O2/c1-38-10-9-27(32(38)42)34-16-20-3-5-22-17-40(31(41)25(22)12-20)29-14-23(13-28(36-29)21-6-7-21)24-8-4-19(15-33)11-26(24)30-37-35-18-39(30)2/h3-5,8,11-14,18,21,27,34H,6-7,9-10,16-17H2,1-2H3/t27-/m1/s1
InChIKeyMFTJUMVZENHQNZ-HHHXNRCGSA-N
MW558.65 g/mol
LogP3.77
Rot. Bonds7

About 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

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 (PubChem CID 165411413) has the molecular formula C32H30N8O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID165411413
Molecular FormulaC32H30N8O2
Molecular Weight558.65 g/mol
Exact Mass558.25
IUPAC Name4-[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
SMILESCN1CC[C@@H](NCc2ccc3c(c2)C(=O)N(c2cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C4CC4)n2)C3)C1=O
InChIInChI=1S/C32H30N8O2/c1-38-10-9-27(32(38)42)34-16-20-3-5-22-17-40(31(41)25(22)12-20)29-14-23(13-28(36-29)21-6-7-21)24-8-4-19(15-33)11-26(24)30-37-35-18-39(30)2/h3-5,8,11-14,18,21,27,34H,6-7,9-10,16-17H2,1-2H3/t27-/m1/s1
InChIKeyMFTJUMVZENHQNZ-HHHXNRCGSA-N
XLogP3.77
TPSA120.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC[C@@H](NCc2ccc3c(c2)C(=O)N(c2cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C4CC4)n2)C3)C1=O.
What is the InChIKey of 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?
The InChIKey is MFTJUMVZENHQNZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H30N8O2/c1-38-10-9-27(32(38)42)34-16-20-3-5-22-17-40(31(41)25(22)12-20)29-14-23(13-28(36-29)21-6-7-21)24-8-4-19(15-33)11-26(24)30-37-35-18-39(30)2/h3-5,8,11-14,18,21,27,34H,6-7,9-10,16-17H2,1-2H3/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 558.65 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165411413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).