2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid

C18H20F2N6O2 — CID 155280561

IUPAC2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Nc2ncc3ccn(CC4CCCCC4(F)F)c3n2)cn1
InChIInChI=1S/C18H20F2N6O2/c19-18(20)5-2-1-3-13(18)9-25-6-4-12-7-21-17(24-16(12)25)23-14-8-22-26(10-14)11-15(27)28/h4,6-8,10,13H,1-3,5,9,11H2,(H,27,28)(H,21,23,24)
InChIKeyRIVHBKNQNGHWOX-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.28
Rot. Bonds6

About 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid

2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (PubChem CID 155280561) has the molecular formula C18H20F2N6O2 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
PubChem CID155280561
Molecular FormulaC18H20F2N6O2
Molecular Weight390.39 g/mol
Exact Mass390.16
IUPAC Name2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(Nc2ncc3ccn(CC4CCCCC4(F)F)c3n2)cn1
InChIInChI=1S/C18H20F2N6O2/c19-18(20)5-2-1-3-13(18)9-25-6-4-12-7-21-17(24-16(12)25)23-14-8-22-26(10-14)11-15(27)28/h4,6-8,10,13H,1-3,5,9,11H2,(H,27,28)(H,21,23,24)
InChIKeyRIVHBKNQNGHWOX-UHFFFAOYSA-N
XLogP3.28
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid (CID 155280561) is 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(Nc2ncc3ccn(CC4CCCCC4(F)F)c3n2)cn1.
What is the InChIKey of 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is RIVHBKNQNGHWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O2/c19-18(20)5-2-1-3-13(18)9-25-6-4-12-7-21-17(24-16(12)25)23-14-8-22-26(10-14)11-15(27)28/h4,6-8,10,13H,1-3,5,9,11H2,(H,27,28)(H,21,23,24).
What are the key properties of 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 390.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-[(2,2-difluorocyclohexyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 155280561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).