7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide

C21H16F3IN8O — CID 156830432

IUPAC7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)nn1)C(=O)c1cnc2nc(N)c(I)cc2c1
InChIInChI=1S/C21H16F3IN8O/c1-11(18-27-5-2-6-28-18)33(10-14-3-4-16(32-31-14)21(22,23)24)20(34)13-7-12-8-15(25)17(26)30-19(12)29-9-13/h2-9,11H,10H2,1H3,(H2,26,29,30)/t11-/m1/s1
InChIKeyMZHFBMAKWZLDAL-LLVKDONJSA-N
MW580.31 g/mol
LogP3.82
Rot. Bonds5

About 7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide

7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide (PubChem CID 156830432) has the molecular formula C21H16F3IN8O and a molecular weight of 580.31 g/mol. Its IUPAC name is 7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide
PubChem CID156830432
Molecular FormulaC21H16F3IN8O
Molecular Weight580.31 g/mol
Exact Mass580.04
IUPAC Name7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)nn1)C(=O)c1cnc2nc(N)c(I)cc2c1
InChIInChI=1S/C21H16F3IN8O/c1-11(18-27-5-2-6-28-18)33(10-14-3-4-16(32-31-14)21(22,23)24)20(34)13-7-12-8-15(25)17(26)30-19(12)29-9-13/h2-9,11H,10H2,1H3,(H2,26,29,30)/t11-/m1/s1
InChIKeyMZHFBMAKWZLDAL-LLVKDONJSA-N
XLogP3.82
TPSA123.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide (CID 156830432) is 7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide is C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)nn1)C(=O)c1cnc2nc(N)c(I)cc2c1.
What is the InChIKey of 7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide?
The InChIKey is MZHFBMAKWZLDAL-LLVKDONJSA-N. The full InChI is InChI=1S/C21H16F3IN8O/c1-11(18-27-5-2-6-28-18)33(10-14-3-4-16(32-31-14)21(22,23)24)20(34)13-7-12-8-15(25)17(26)30-19(12)29-9-13/h2-9,11H,10H2,1H3,(H2,26,29,30)/t11-/m1/s1.
What are the key properties of 7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide?
7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 580.31 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-iodo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[6-(trifluoromethyl)pyridazin-3-yl]methyl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 156830432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).