2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine

C22H20F2N8O — CID 70833093

IUPAC2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine
SMILESNCC(C1CCN(c2nc3cc(F)cc(F)c3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C22H20F2N8O/c23-14-5-16(24)20-17(6-14)30-22(33-20)31-4-2-12(9-31)18(7-25)32-10-13(8-29-32)19-15-1-3-26-21(15)28-11-27-19/h1,3,5-6,8,10-12,18H,2,4,7,9,25H2,(H,26,27,28)
InChIKeyMZFMTDVVHXQGSY-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.27
Rot. Bonds5

About 2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine

2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine (PubChem CID 70833093) has the molecular formula C22H20F2N8O and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine
PubChem CID70833093
Molecular FormulaC22H20F2N8O
Molecular Weight450.45 g/mol
Exact Mass450.17
IUPAC Name2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine
SMILESNCC(C1CCN(c2nc3cc(F)cc(F)c3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C22H20F2N8O/c23-14-5-16(24)20-17(6-14)30-22(33-20)31-4-2-12(9-31)18(7-25)32-10-13(8-29-32)19-15-1-3-26-21(15)28-11-27-19/h1,3,5-6,8,10-12,18H,2,4,7,9,25H2,(H,26,27,28)
InChIKeyMZFMTDVVHXQGSY-UHFFFAOYSA-N
XLogP3.27
TPSA114.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine?
The IUPAC name of 2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine (CID 70833093) is 2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine.
What is the SMILES notation for 2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine?
The canonical SMILES for 2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine is NCC(C1CCN(c2nc3cc(F)cc(F)c3o2)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine?
The InChIKey is MZFMTDVVHXQGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O/c23-14-5-16(24)20-17(6-14)30-22(33-20)31-4-2-12(9-31)18(7-25)32-10-13(8-29-32)19-15-1-3-26-21(15)28-11-27-19/h1,3,5-6,8,10-12,18H,2,4,7,9,25H2,(H,26,27,28).
What are the key properties of 2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine?
2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine has a molecular weight of 450.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5,7-difluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethanamine is sourced from PubChem (CID 70833093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).