(1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide

C23H26F2N6O2 — CID 138604876

IUPAC(1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N4[C@@H]5CCC[C@H]4CC(NCC(F)F)C5)cc3n2)o1
InChIInChI=1S/C23H26F2N6O2/c1-13-26-11-20(33-13)18-6-5-14-10-28-22(9-19(14)29-18)30-23(32)31-16-3-2-4-17(31)8-15(7-16)27-12-21(24)25/h5-6,9-11,15-17,21,27H,2-4,7-8,12H2,1H3,(H,28,30,32)/t15?,16-,17+
InChIKeyZUBIMYLOYYQJOZ-ALOPSCKCSA-N
MW456.50 g/mol
LogP4.37
Rot. Bonds5

About (1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide

(1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 138604876) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is (1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID138604876
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name(1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCc1ncc(-c2ccc3cnc(NC(=O)N4[C@@H]5CCC[C@H]4CC(NCC(F)F)C5)cc3n2)o1
InChIInChI=1S/C23H26F2N6O2/c1-13-26-11-20(33-13)18-6-5-14-10-28-22(9-19(14)29-18)30-23(32)31-16-3-2-4-17(31)8-15(7-16)27-12-21(24)25/h5-6,9-11,15-17,21,27H,2-4,7-8,12H2,1H3,(H,28,30,32)/t15?,16-,17+
InChIKeyZUBIMYLOYYQJOZ-ALOPSCKCSA-N
XLogP4.37
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide with MolForge

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Related Compounds

3-(1,3-difluoropropan-2-ylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138604857
(1S,5R)-3-(2,2-difluoroethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138586912
(1R,5S)-3-(2,2-difluoroethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580317
N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 138588296
(5S)-3-(2,2-difluoroethylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580214
(1S,5R)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138587389
4-amino-N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]piperidine-1-carboxamide
CID 138605092
N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-amine
CID 138580127
2-(7-azabicyclo[2.2.1]heptan-7-yl)-N-[2-(1-methyltriazol-4-yl)-1,6-naphthyridin-7-yl]acetamide
CID 138590656
4-(2-fluoroethylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-1,6-naphthyridin-7-yl]piperidine-1-carboxamide
CID 138589977
(3S,4S)-4-amino-3-fluoro-N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]piperidine-1-carboxamide
CID 138589649
1-[4-(hydroxymethyl)cyclohexyl]-2-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]ethanone
CID 159890258

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of (1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 138604876) is (1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for (1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for (1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide is Cc1ncc(-c2ccc3cnc(NC(=O)N4[C@@H]5CCC[C@H]4CC(NCC(F)F)C5)cc3n2)o1.
What is the InChIKey of (1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is ZUBIMYLOYYQJOZ-ALOPSCKCSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-13-26-11-20(33-13)18-6-5-14-10-28-22(9-19(14)29-18)30-23(32)31-16-3-2-4-17(31)8-15(7-16)27-12-21(24)25/h5-6,9-11,15-17,21,27H,2-4,7-8,12H2,1H3,(H,28,30,32)/t15?,16-,17+.
What are the key properties of (1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide?
(1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2,2-difluoroethylamino)-N-[2-(2-methyl-1,3-oxazol-5-yl)-1,6-naphthyridin-7-yl]-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 138604876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).