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

C27H21FN6O2 — CID 165410572

IUPAC4-[2-cyclopropyl-6-[7-fluoro-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(F)cc(CO)cc3C2=O)c1
InChIInChI=1S/C27H21FN6O2/c1-33-14-30-32-26(33)20-6-15(11-29)2-5-19(20)18-9-24(17-3-4-17)31-25(10-18)34-12-22-21(27(34)36)7-16(13-35)8-23(22)28/h2,5-10,14,17,35H,3-4,12-13H2,1H3
InChIKeyNTTFRSMERSBDMP-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.08
Rot. Bonds5

About 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-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-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165410572) has the molecular formula C27H21FN6O2 and a molecular weight of 480.50 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[7-fluoro-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-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID165410572
Molecular FormulaC27H21FN6O2
Molecular Weight480.50 g/mol
Exact Mass480.17
IUPAC Name4-[2-cyclopropyl-6-[7-fluoro-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(F)cc(CO)cc3C2=O)c1
InChIInChI=1S/C27H21FN6O2/c1-33-14-30-32-26(33)20-6-15(11-29)2-5-19(20)18-9-24(17-3-4-17)31-25(10-18)34-12-22-21(27(34)36)7-16(13-35)8-23(22)28/h2,5-10,14,17,35H,3-4,12-13H2,1H3
InChIKeyNTTFRSMERSBDMP-UHFFFAOYSA-N
XLogP4.08
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[7-fluoro-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-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165410572) is 4-[2-cyclopropyl-6-[7-fluoro-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-[7-fluoro-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-[7-fluoro-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(F)cc(CO)cc3C2=O)c1.
What is the InChIKey of 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is NTTFRSMERSBDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O2/c1-33-14-30-32-26(33)20-6-15(11-29)2-5-19(20)18-9-24(17-3-4-17)31-25(10-18)34-12-22-21(27(34)36)7-16(13-35)8-23(22)28/h2,5-10,14,17,35H,3-4,12-13H2,1H3.
What are the key properties of 4-[2-cyclopropyl-6-[7-fluoro-5-(hydroxymethyl)-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-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 480.50 g/mol, XLogP of 4.08, 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-[7-fluoro-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 165410572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).