5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide

C22H26FN7O2 — CID 118878233

IUPAC5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
SMILESCNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3C[C@H]3F)n2)cc1C
InChIInChI=1S/C22H26FN7O2/c1-12-7-13(9-26-19(12)20(31)24-2)27-22-25-6-5-18(28-22)29-10-14-3-4-15(11-29)30(14)21(32)16-8-17(16)23/h5-7,9,14-17H,3-4,8,10-11H2,1-2H3,(H,24,31)(H,25,27,28)/t14-,15+,16-,17-/m1/s1
InChIKeyKIHZWVVXKDIMBF-YYIAUSFCSA-N
MW439.50 g/mol
LogP1.82
Rot. Bonds5

About 5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide

5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide (PubChem CID 118878233) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
PubChem CID118878233
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
SMILESCNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3C[C@H]3F)n2)cc1C
InChIInChI=1S/C22H26FN7O2/c1-12-7-13(9-26-19(12)20(31)24-2)27-22-25-6-5-18(28-22)29-10-14-3-4-15(11-29)30(14)21(32)16-8-17(16)23/h5-7,9,14-17H,3-4,8,10-11H2,1-2H3,(H,24,31)(H,25,27,28)/t14-,15+,16-,17-/m1/s1
InChIKeyKIHZWVVXKDIMBF-YYIAUSFCSA-N
XLogP1.82
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide (CID 118878233) is 5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide is CNC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3C[C@H]3F)n2)cc1C.
What is the InChIKey of 5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
The InChIKey is KIHZWVVXKDIMBF-YYIAUSFCSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-12-7-13(9-26-19(12)20(31)24-2)27-22-25-6-5-18(28-22)29-10-14-3-4-15(11-29)30(14)21(32)16-8-17(16)23/h5-7,9,14-17H,3-4,8,10-11H2,1-2H3,(H,24,31)(H,25,27,28)/t14-,15+,16-,17-/m1/s1.
What are the key properties of 5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide has a molecular weight of 439.50 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1S,5R)-8-[(1S,2R)-2-fluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 118878233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).