4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C27H20F2N6O2 — CID 165410920

IUPAC4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-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(cc(CO)c(F)c3F)C2=O)c1
InChIInChI=1S/C27H20F2N6O2/c1-34-13-31-33-26(34)19-6-14(10-30)2-5-18(19)16-8-22(15-3-4-15)32-23(9-16)35-11-21-20(27(35)37)7-17(12-36)24(28)25(21)29/h2,5-9,13,15,36H,3-4,11-12H2,1H3
InChIKeyKACLRVRPKMKSLF-UHFFFAOYSA-N
MW498.49 g/mol
LogP4.22
Rot. Bonds5

About 4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410920) has the molecular formula C27H20F2N6O2 and a molecular weight of 498.49 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-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-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID165410920
Molecular FormulaC27H20F2N6O2
Molecular Weight498.49 g/mol
Exact Mass498.16
IUPAC Name4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-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(cc(CO)c(F)c3F)C2=O)c1
InChIInChI=1S/C27H20F2N6O2/c1-34-13-31-33-26(34)19-6-14(10-30)2-5-18(19)16-8-22(15-3-4-15)32-23(9-16)35-11-21-20(27(35)37)7-17(12-36)24(28)25(21)29/h2,5-9,13,15,36H,3-4,11-12H2,1H3
InChIKeyKACLRVRPKMKSLF-UHFFFAOYSA-N
XLogP4.22
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-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-[6,7-difluoro-5-(hydroxymethyl)-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-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410920) is 4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-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-[6,7-difluoro-5-(hydroxymethyl)-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-[6,7-difluoro-5-(hydroxymethyl)-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(cc(CO)c(F)c3F)C2=O)c1.
What is the InChIKey of 4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is KACLRVRPKMKSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6O2/c1-34-13-31-33-26(34)19-6-14(10-30)2-5-18(19)16-8-22(15-3-4-15)32-23(9-16)35-11-21-20(27(35)37)7-17(12-36)24(28)25(21)29/h2,5-9,13,15,36H,3-4,11-12H2,1H3.
What are the key properties of 4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 498.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclopropyl-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165410920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).