7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide

C22H17BrF3N7O — CID 156830136

IUPAC7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cnc2nc(N)c(Br)cc2c1
InChIInChI=1S/C22H17BrF3N7O/c1-12(19-28-5-2-6-29-19)33(11-16-4-3-15(10-30-16)22(24,25)26)21(34)14-7-13-8-17(23)18(27)32-20(13)31-9-14/h2-10,12H,11H2,1H3,(H2,27,31,32)/t12-/m1/s1
InChIKeyHJXNIOMGOYPMGH-GFCCVEGCSA-N
MW532.32 g/mol
LogP4.58
Rot. Bonds5

About 7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide

7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide (PubChem CID 156830136) has the molecular formula C22H17BrF3N7O and a molecular weight of 532.32 g/mol. Its IUPAC name is 7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide
PubChem CID156830136
Molecular FormulaC22H17BrF3N7O
Molecular Weight532.32 g/mol
Exact Mass531.06
IUPAC Name7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide
SMILESC[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cnc2nc(N)c(Br)cc2c1
InChIInChI=1S/C22H17BrF3N7O/c1-12(19-28-5-2-6-29-19)33(11-16-4-3-15(10-30-16)22(24,25)26)21(34)14-7-13-8-17(23)18(27)32-20(13)31-9-14/h2-10,12H,11H2,1H3,(H2,27,31,32)/t12-/m1/s1
InChIKeyHJXNIOMGOYPMGH-GFCCVEGCSA-N
XLogP4.58
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.32
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide (CID 156830136) is 7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide is C[C@H](c1ncccn1)N(Cc1ccc(C(F)(F)F)cn1)C(=O)c1cnc2nc(N)c(Br)cc2c1.
What is the InChIKey of 7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide?
The InChIKey is HJXNIOMGOYPMGH-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H17BrF3N7O/c1-12(19-28-5-2-6-29-19)33(11-16-4-3-15(10-30-16)22(24,25)26)21(34)14-7-13-8-17(23)18(27)32-20(13)31-9-14/h2-10,12H,11H2,1H3,(H2,27,31,32)/t12-/m1/s1.
What are the key properties of 7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide?
7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide has a molecular weight of 532.32 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-bromo-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 156830136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).