[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C20H25F2N7O — CID 162426366

IUPAC[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCCCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIInChI=1S/C20H25F2N7O/c1-2-7-28-10-13(9-24-28)25-19-23-6-5-17(26-19)27-11-14-3-4-15(12-27)29(14)18(30)16-8-20(16,21)22/h5-6,9-10,14-16H,2-4,7-8,11-12H2,1H3,(H,23,25,26)/t14-,15+,16-/m0/s1
InChIKeyMTWBYWGVTZIRCZ-XHSDSOJGSA-N
MW417.46 g/mol
LogP2.66
Rot. Bonds6

About [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 162426366) has the molecular formula C20H25F2N7O and a molecular weight of 417.46 g/mol. Its IUPAC name is [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID162426366
Molecular FormulaC20H25F2N7O
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC Name[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCCCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIInChI=1S/C20H25F2N7O/c1-2-7-28-10-13(9-24-28)25-19-23-6-5-17(26-19)27-11-14-3-4-15(12-27)29(14)18(30)16-8-20(16,21)22/h5-6,9-10,14-16H,2-4,7-8,11-12H2,1H3,(H,23,25,26)/t14-,15+,16-/m0/s1
InChIKeyMTWBYWGVTZIRCZ-XHSDSOJGSA-N
XLogP2.66
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 162426366) is [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is CCCn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.
What is the InChIKey of [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is MTWBYWGVTZIRCZ-XHSDSOJGSA-N. The full InChI is InChI=1S/C20H25F2N7O/c1-2-7-28-10-13(9-24-28)25-19-23-6-5-17(26-19)27-11-14-3-4-15(12-27)29(14)18(30)16-8-20(16,21)22/h5-6,9-10,14-16H,2-4,7-8,11-12H2,1H3,(H,23,25,26)/t14-,15+,16-/m0/s1.
What are the key properties of [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 417.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 162426366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).