2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one

C26H21F2N5O2 — CID 165411412

IUPAC2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(F)cc(CO)cc3C2=O)c1
InChIInChI=1S/C26H21F2N5O2/c1-32-13-29-31-25(32)19-10-17(27)4-5-18(19)16-8-23(15-2-3-15)30-24(9-16)33-11-21-20(26(33)35)6-14(12-34)7-22(21)28/h4-10,13,15,34H,2-3,11-12H2,1H3
InChIKeyKJLJIGBPZBHYLH-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.35
Rot. Bonds5

About 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one

2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one (PubChem CID 165411412) has the molecular formula C26H21F2N5O2 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one
PubChem CID165411412
Molecular FormulaC26H21F2N5O2
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Name2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(F)cc(CO)cc3C2=O)c1
InChIInChI=1S/C26H21F2N5O2/c1-32-13-29-31-25(32)19-10-17(27)4-5-18(19)16-8-23(15-2-3-15)30-24(9-16)33-11-21-20(26(33)35)6-14(12-34)7-22(21)28/h4-10,13,15,34H,2-3,11-12H2,1H3
InChIKeyKJLJIGBPZBHYLH-UHFFFAOYSA-N
XLogP4.35
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one (CID 165411412) is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one is Cn1cnnc1-c1cc(F)ccc1-c1cc(C2CC2)nc(N2Cc3c(F)cc(CO)cc3C2=O)c1.
What is the InChIKey of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one?
The InChIKey is KJLJIGBPZBHYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O2/c1-32-13-29-31-25(32)19-10-17(27)4-5-18(19)16-8-23(15-2-3-15)30-24(9-16)33-11-21-20(26(33)35)6-14(12-34)7-22(21)28/h4-10,13,15,34H,2-3,11-12H2,1H3.
What are the key properties of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one?
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one has a molecular weight of 473.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-fluoro-6-(hydroxymethyl)-3H-isoindol-1-one is sourced from PubChem (CID 165411412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).