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

C22H25F2N7O2 — CID 118878307

IUPAC5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-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]3CC3(F)F)n2)cc1C
InChIInChI=1S/C22H25F2N7O2/c1-12-7-13(9-27-18(12)19(32)25-2)28-21-26-6-5-17(29-21)30-10-14-3-4-15(11-30)31(14)20(33)16-8-22(16,23)24/h5-7,9,14-16H,3-4,8,10-11H2,1-2H3,(H,25,32)(H,26,28,29)/t14-,15+,16-/m0/s1
InChIKeyISYDIPVXAKDSTF-XHSDSOJGSA-N
MW457.49 g/mol
LogP2.12
Rot. Bonds5

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

5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide (PubChem CID 118878307) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-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)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide
PubChem CID118878307
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-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]3CC3(F)F)n2)cc1C
InChIInChI=1S/C22H25F2N7O2/c1-12-7-13(9-27-18(12)19(32)25-2)28-21-26-6-5-17(29-21)30-10-14-3-4-15(11-30)31(14)20(33)16-8-22(16,23)24/h5-7,9,14-16H,3-4,8,10-11H2,1-2H3,(H,25,32)(H,26,28,29)/t14-,15+,16-/m0/s1
InChIKeyISYDIPVXAKDSTF-XHSDSOJGSA-N
XLogP2.12
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-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)-2,2-difluorocyclopropanecarbonyl]-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)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide (CID 118878307) is 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-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)-2,2-difluorocyclopropanecarbonyl]-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)-2,2-difluorocyclopropanecarbonyl]-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]3CC3(F)F)n2)cc1C.
What is the InChIKey of 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
The InChIKey is ISYDIPVXAKDSTF-XHSDSOJGSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c1-12-7-13(9-27-18(12)19(32)25-2)28-21-26-6-5-17(29-21)30-10-14-3-4-15(11-30)31(14)20(33)16-8-22(16,23)24/h5-7,9,14-16H,3-4,8,10-11H2,1-2H3,(H,25,32)(H,26,28,29)/t14-,15+,16-/m0/s1.
What are the key properties of 5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide?
5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 2.12, 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)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-N,3-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 118878307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).