(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

C22H24F2N6O2 — CID 138586912

IUPAC(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
SMILESCc1ncc(-c2cc3cc(NC(=O)N4[C@@H]5CC[C@H]4CC(NCC(F)F)C5)ncc3cn2)o1
InChIInChI=1S/C22H24F2N6O2/c1-12-25-10-19(32-12)18-4-13-5-21(28-9-14(13)8-27-18)29-22(31)30-16-2-3-17(30)7-15(6-16)26-11-20(23)24/h4-5,8-10,15-17,20,26H,2-3,6-7,11H2,1H3,(H,28,29,31)/t15?,16-,17+
InChIKeyPQLFCXDYWXUPNJ-ALOPSCKCSA-N
MW442.47 g/mol
LogP3.98
Rot. Bonds5

About (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

(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 (PubChem CID 138586912) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138586912
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name(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
SMILESCc1ncc(-c2cc3cc(NC(=O)N4[C@@H]5CC[C@H]4CC(NCC(F)F)C5)ncc3cn2)o1
InChIInChI=1S/C22H24F2N6O2/c1-12-25-10-19(32-12)18-4-13-5-21(28-9-14(13)8-27-18)29-22(31)30-16-2-3-17(30)7-15(6-16)26-11-20(23)24/h4-5,8-10,15-17,20,26H,2-3,6-7,11H2,1H3,(H,28,29,31)/t15?,16-,17+
InChIKeyPQLFCXDYWXUPNJ-ALOPSCKCSA-N
XLogP3.98
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
4-amino-N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]piperidine-1-carboxamide
CID 138605092
(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
(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
(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
(5S)-3-(1,3-difluoropropan-2-ylamino)-N-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-3-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138605098
4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]cyclohexane-1-carboxamide
CID 138587469
N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]-3-morpholin-4-ylpropanamide
CID 138590073
N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]-2-piperidin-1-ylacetamide
CID 138590602
3-methyl-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 138588848

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncc(-c2cc3cc(NC(=O)N4[C@@H]5CC[C@H]4CC(NCC(F)F)C5)ncc3cn2)o1.
What is the InChIKey of (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?
The InChIKey is PQLFCXDYWXUPNJ-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-12-25-10-19(32-12)18-4-13-5-21(28-9-14(13)8-27-18)29-22(31)30-16-2-3-17(30)7-15(6-16)26-11-20(23)24/h4-5,8-10,15-17,20,26H,2-3,6-7,11H2,1H3,(H,28,29,31)/t15?,16-,17+.
What are the key properties of (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?
(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 has a molecular weight of 442.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138586912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).