N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C22H16F2N6O — CID 164619763

IUPACN-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2c(ccnc2F)C(N)=N1
InChIInChI=1S/C22H16F2N6O/c1-22(9-15-14(20(26)30-22)6-7-27-19(15)24)16-8-13(3-4-17(16)23)29-21(31)18-5-2-12(10-25)11-28-18/h2-8,11H,9H2,1H3,(H2,26,30)(H,29,31)/t22-/m0/s1
InChIKeyRLVDCTMTAOERIM-QFIPXVFZSA-N
MW418.41 g/mol
LogP3.06
Rot. Bonds3

About N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 164619763) has the molecular formula C22H16F2N6O and a molecular weight of 418.41 g/mol. Its IUPAC name is N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
PubChem CID164619763
Molecular FormulaC22H16F2N6O
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC NameN-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
SMILESC[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2c(ccnc2F)C(N)=N1
InChIInChI=1S/C22H16F2N6O/c1-22(9-15-14(20(26)30-22)6-7-27-19(15)24)16-8-13(3-4-17(16)23)29-21(31)18-5-2-12(10-25)11-28-18/h2-8,11H,9H2,1H3,(H2,26,30)(H,29,31)/t22-/m0/s1
InChIKeyRLVDCTMTAOERIM-QFIPXVFZSA-N
XLogP3.06
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The IUPAC name of N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 164619763) is N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The canonical SMILES for N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2c(ccnc2F)C(N)=N1.
What is the InChIKey of N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
The InChIKey is RLVDCTMTAOERIM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H16F2N6O/c1-22(9-15-14(20(26)30-22)6-7-27-19(15)24)16-8-13(3-4-17(16)23)29-21(31)18-5-2-12(10-25)11-28-18/h2-8,11H,9H2,1H3,(H2,26,30)(H,29,31)/t22-/m0/s1.
What are the key properties of N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?
N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 418.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-1-amino-5-fluoro-3-methyl-4H-2,6-naphthyridin-3-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 164619763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).