2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid

C23H16F2N6O4 — CID 135186902

IUPAC2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3ccccc3cc2OC(F)F)n1
InChIInChI=1S/C23H16F2N6O4/c24-23(25)35-18-9-14-5-2-1-4-13(14)8-15(18)20-17(11-30(29-20)12-19(32)33)28-22(34)16-10-27-31-7-3-6-26-21(16)31/h1-11,23H,12H2,(H,28,34)(H,32,33)
InChIKeyPKDFLYVPKDNXER-UHFFFAOYSA-N
MW478.42 g/mol
LogP3.68
Rot. Bonds7

About 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid

2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid (PubChem CID 135186902) has the molecular formula C23H16F2N6O4 and a molecular weight of 478.42 g/mol. Its IUPAC name is 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid
PubChem CID135186902
Molecular FormulaC23H16F2N6O4
Molecular Weight478.42 g/mol
Exact Mass478.12
IUPAC Name2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3ccccc3cc2OC(F)F)n1
InChIInChI=1S/C23H16F2N6O4/c24-23(25)35-18-9-14-5-2-1-4-13(14)8-15(18)20-17(11-30(29-20)12-19(32)33)28-22(34)16-10-27-31-7-3-6-26-21(16)31/h1-11,23H,12H2,(H,28,34)(H,32,33)
InChIKeyPKDFLYVPKDNXER-UHFFFAOYSA-N
XLogP3.68
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid (CID 135186902) is 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3ccccc3cc2OC(F)F)n1.
What is the InChIKey of 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid?
The InChIKey is PKDFLYVPKDNXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6O4/c24-23(25)35-18-9-14-5-2-1-4-13(14)8-15(18)20-17(11-30(29-20)12-19(32)33)28-22(34)16-10-27-31-7-3-6-26-21(16)31/h1-11,23H,12H2,(H,28,34)(H,32,33).
What are the key properties of 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid?
2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid has a molecular weight of 478.42 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(difluoromethoxy)naphthalen-2-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 135186902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).