3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide

C24H22FN3O2 — CID 168930384

IUPAC3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide
SMILESCc1ccc(NC(=O)CCC2(F)CC2)cc1-c1cc(-c2ccnc(C=O)c2)ccn1
InChIInChI=1S/C24H22FN3O2/c1-16-2-3-19(28-23(30)4-7-24(25)8-9-24)14-21(16)22-13-18(6-11-27-22)17-5-10-26-20(12-17)15-29/h2-3,5-6,10-15H,4,7-9H2,1H3,(H,28,30)
InChIKeyPPBBXTFNCUBFMN-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.15
Rot. Bonds7

About 3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide

3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide (PubChem CID 168930384) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide.

Molecular Properties

Compound Name3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide
PubChem CID168930384
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide
SMILESCc1ccc(NC(=O)CCC2(F)CC2)cc1-c1cc(-c2ccnc(C=O)c2)ccn1
InChIInChI=1S/C24H22FN3O2/c1-16-2-3-19(28-23(30)4-7-24(25)8-9-24)14-21(16)22-13-18(6-11-27-22)17-5-10-26-20(12-17)15-29/h2-3,5-6,10-15H,4,7-9H2,1H3,(H,28,30)
InChIKeyPPBBXTFNCUBFMN-UHFFFAOYSA-N
XLogP5.15
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide?
The IUPAC name of 3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide (CID 168930384) is 3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide.
What is the SMILES notation for 3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide?
The canonical SMILES for 3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide is Cc1ccc(NC(=O)CCC2(F)CC2)cc1-c1cc(-c2ccnc(C=O)c2)ccn1.
What is the InChIKey of 3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide?
The InChIKey is PPBBXTFNCUBFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-16-2-3-19(28-23(30)4-7-24(25)8-9-24)14-21(16)22-13-18(6-11-27-22)17-5-10-26-20(12-17)15-29/h2-3,5-6,10-15H,4,7-9H2,1H3,(H,28,30).
What are the key properties of 3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide?
3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide has a molecular weight of 403.46 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluorocyclopropyl)-N-[3-[4-(2-formyl-4-pyridinyl)-2-pyridinyl]-4-methylphenyl]propanamide is sourced from PubChem (CID 168930384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).