2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

C26H22FN5O2 — CID 135355379

IUPAC2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(C4CC4)c3C#N)c2)c(-c2ccc(OCCF)nc2)cc1=O
InChIInChI=1S/C26H22FN5O2/c1-31-16-23(21(11-26(31)33)18-7-8-25(29-13-18)34-10-9-27)19-14-30-32(15-19)24-4-2-3-20(17-5-6-17)22(24)12-28/h2-4,7-8,11,13-17H,5-6,9-10H2,1H3
InChIKeyZSGRMMGFRQFHOX-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.40
Rot. Bonds7

About 2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355379) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355379
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC Name2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(C4CC4)c3C#N)c2)c(-c2ccc(OCCF)nc2)cc1=O
InChIInChI=1S/C26H22FN5O2/c1-31-16-23(21(11-26(31)33)18-7-8-25(29-13-18)34-10-9-27)19-14-30-32(15-19)24-4-2-3-20(17-5-6-17)22(24)12-28/h2-4,7-8,11,13-17H,5-6,9-10H2,1H3
InChIKeyZSGRMMGFRQFHOX-UHFFFAOYSA-N
XLogP4.40
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

US10617680, Example 359
CID 135355059
US10617680, Example 358
CID 135355179
US10617680, Example 274
CID 135355313
US10617680, Example 353
CID 135355338
US10617680, Example 361
CID 135355356
US10617680, Example 362
CID 135355366
US10617680, Example 354
CID 135355417
US10617680, Example 319
CID 135355448
US10617680, Example 360
CID 135355532
US10617680, Example 365
CID 135355058
US10617680, Example 235
CID 135355127
US10617680, Example 382
CID 135355149

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355379) is 2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cnn(-c3cccc(C4CC4)c3C#N)c2)c(-c2ccc(OCCF)nc2)cc1=O.
What is the InChIKey of 2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is ZSGRMMGFRQFHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c1-31-16-23(21(11-26(31)33)18-7-8-25(29-13-18)34-10-9-27)19-14-30-32(15-19)24-4-2-3-20(17-5-6-17)22(24)12-28/h2-4,7-8,11,13-17H,5-6,9-10H2,1H3.
What are the key properties of 2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 455.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[4-[4-[6-(2-fluoroethoxy)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).