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

C23H25F2N7O — CID 118878150

IUPAC2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIInChI=1S/C23H25F2N7O/c1-22(2,13-26)18-6-3-14(10-28-18)29-21-27-8-7-19(30-21)31-11-15-4-5-16(12-31)32(15)20(33)17-9-23(17,24)25/h3,6-8,10,15-17H,4-5,9,11-12H2,1-2H3,(H,27,29,30)/t15-,16+,17-/m0/s1
InChIKeySMDARHPYQAFXMU-BBWFWOEESA-N
MW453.50 g/mol
LogP3.25
Rot. Bonds5

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

2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 118878150) has the molecular formula C23H25F2N7O and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID118878150
Molecular FormulaC23H25F2N7O
Molecular Weight453.50 g/mol
Exact Mass453.21
IUPAC Name2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIInChI=1S/C23H25F2N7O/c1-22(2,13-26)18-6-3-14(10-28-18)29-21-27-8-7-19(30-21)31-11-15-4-5-16(12-31)32(15)20(33)17-9-23(17,24)25/h3,6-8,10,15-17H,4-5,9,11-12H2,1-2H3,(H,27,29,30)/t15-,16+,17-/m0/s1
InChIKeySMDARHPYQAFXMU-BBWFWOEESA-N
XLogP3.25
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile (CID 118878150) is 2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.
What is the InChIKey of 2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is SMDARHPYQAFXMU-BBWFWOEESA-N. The full InChI is InChI=1S/C23H25F2N7O/c1-22(2,13-26)18-6-3-14(10-28-18)29-21-27-8-7-19(30-21)31-11-15-4-5-16(12-31)32(15)20(33)17-9-23(17,24)25/h3,6-8,10,15-17H,4-5,9,11-12H2,1-2H3,(H,27,29,30)/t15-,16+,17-/m0/s1.
What are the key properties of 2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile?
2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 453.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[(1S,5R)-8-[(1S)-2,2-difluorocyclopropanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidin-2-yl]amino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 118878150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).