3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide

C26H22FN3O — CID 25195091

IUPAC3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide
SMILESNc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1
InChIInChI=1S/C26H22FN3O/c27-19-10-6-9-18(15-19)25-23(28)22(20-11-4-5-12-21(20)29-25)26(31)30-24(17-13-14-17)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14,28H2,(H,30,31)/t24-/m1/s1
InChIKeyZKGNLARKIMWKFE-XMMPIXPASA-N
MW411.48 g/mol
LogP5.50
Rot. Bonds5

About 3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide

3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide (PubChem CID 25195091) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide
PubChem CID25195091
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide
SMILESNc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1
InChIInChI=1S/C26H22FN3O/c27-19-10-6-9-18(15-19)25-23(28)22(20-11-4-5-12-21(20)29-25)26(31)30-24(17-13-14-17)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14,28H2,(H,30,31)/t24-/m1/s1
InChIKeyZKGNLARKIMWKFE-XMMPIXPASA-N
XLogP5.50
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide?
The IUPAC name of 3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide (CID 25195091) is 3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide?
The canonical SMILES for 3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide is Nc1c(-c2cccc(F)c2)nc2ccccc2c1C(=O)N[C@H](c1ccccc1)C1CC1.
What is the InChIKey of 3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide?
The InChIKey is ZKGNLARKIMWKFE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H22FN3O/c27-19-10-6-9-18(15-19)25-23(28)22(20-11-4-5-12-21(20)29-25)26(31)30-24(17-13-14-17)16-7-2-1-3-8-16/h1-12,15,17,24H,13-14,28H2,(H,30,31)/t24-/m1/s1.
What are the key properties of 3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide?
3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(S)-cyclopropyl(phenyl)methyl]-2-(3-fluorophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 25195091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).