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

C33H32FN7O2 — CID 165410832

IUPAC4-[2-cyclopropyl-6-[7-fluoro-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCOC[C@@H]1CCCN1Cc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2
InChIInChI=1S/C33H32FN7O2/c1-39-19-36-38-32(39)26-10-20(15-35)5-8-25(26)23-13-30(22-6-7-22)37-31(14-23)41-17-28-27(33(41)42)11-21(12-29(28)34)16-40-9-3-4-24(40)18-43-2/h5,8,10-14,19,22,24H,3-4,6-7,9,16-18H2,1-2H3/t24-/m0/s1
InChIKeyBBRUTVMDSWRUJJ-DEOSSOPVSA-N
MW577.66 g/mol
LogP5.20
Rot. Bonds8

About 4-[2-cyclopropyl-6-[7-fluoro-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-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-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410832) has the molecular formula C33H32FN7O2 and a molecular weight of 577.66 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[7-fluoro-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-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-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID165410832
Molecular FormulaC33H32FN7O2
Molecular Weight577.66 g/mol
Exact Mass577.26
IUPAC Name4-[2-cyclopropyl-6-[7-fluoro-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCOC[C@@H]1CCCN1Cc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2
InChIInChI=1S/C33H32FN7O2/c1-39-19-36-38-32(39)26-10-20(15-35)5-8-25(26)23-13-30(22-6-7-22)37-31(14-23)41-17-28-27(33(41)42)11-21(12-29(28)34)16-40-9-3-4-24(40)18-43-2/h5,8,10-14,19,22,24H,3-4,6-7,9,16-18H2,1-2H3/t24-/m0/s1
InChIKeyBBRUTVMDSWRUJJ-DEOSSOPVSA-N
XLogP5.20
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-cyclopropyl-6-[7-fluoro-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-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-[[(2S)-2-(methoxymethyl)pyrrolidin-1-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-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410832) is 4-[2-cyclopropyl-6-[7-fluoro-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-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-[[(2S)-2-(methoxymethyl)pyrrolidin-1-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-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is COC[C@@H]1CCCN1Cc1cc(F)c2c(c1)C(=O)N(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2.
What is the InChIKey of 4-[2-cyclopropyl-6-[7-fluoro-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is BBRUTVMDSWRUJJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H32FN7O2/c1-39-19-36-38-32(39)26-10-20(15-35)5-8-25(26)23-13-30(22-6-7-22)37-31(14-23)41-17-28-27(33(41)42)11-21(12-29(28)34)16-40-9-3-4-24(40)18-43-2/h5,8,10-14,19,22,24H,3-4,6-7,9,16-18H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[2-cyclopropyl-6-[7-fluoro-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-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-[[(2S)-2-(methoxymethyl)pyrrolidin-1-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 577.66 g/mol, XLogP of 5.20, 8 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-[[(2S)-2-(methoxymethyl)pyrrolidin-1-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 165410832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).