2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid

C22H15F2N5O4S — CID 87332717

IUPAC2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cc(F)c(C(=O)O)cc1F)CC2
InChIInChI=1S/C22H15F2N5O4S/c1-33-22(32)27-21-26-15-5-4-11-17(10-3-2-6-25-9-10)28-29(18(11)19(15)34-21)16-8-13(23)12(20(30)31)7-14(16)24/h2-3,6-9H,4-5H2,1H3,(H,30,31)(H,26,27,32)
InChIKeyWVFRQMRVBYUYFC-UHFFFAOYSA-N
MW483.46 g/mol
LogP4.31
Rot. Bonds4

About 2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid

2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid (PubChem CID 87332717) has the molecular formula C22H15F2N5O4S and a molecular weight of 483.46 g/mol. Its IUPAC name is 2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid
PubChem CID87332717
Molecular FormulaC22H15F2N5O4S
Molecular Weight483.46 g/mol
Exact Mass483.08
IUPAC Name2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid
SMILESCOC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cc(F)c(C(=O)O)cc1F)CC2
InChIInChI=1S/C22H15F2N5O4S/c1-33-22(32)27-21-26-15-5-4-11-17(10-3-2-6-25-9-10)28-29(18(11)19(15)34-21)16-8-13(23)12(20(30)31)7-14(16)24/h2-3,6-9H,4-5H2,1H3,(H,30,31)(H,26,27,32)
InChIKeyWVFRQMRVBYUYFC-UHFFFAOYSA-N
XLogP4.31
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid?
The IUPAC name of 2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid (CID 87332717) is 2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid?
The canonical SMILES for 2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1cc(F)c(C(=O)O)cc1F)CC2.
What is the InChIKey of 2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid?
The InChIKey is WVFRQMRVBYUYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O4S/c1-33-22(32)27-21-26-15-5-4-11-17(10-3-2-6-25-9-10)28-29(18(11)19(15)34-21)16-8-13(23)12(20(30)31)7-14(16)24/h2-3,6-9H,4-5H2,1H3,(H,30,31)(H,26,27,32).
What are the key properties of 2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid?
2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid has a molecular weight of 483.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[7-(methoxycarbonylamino)-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl]benzoic acid is sourced from PubChem (CID 87332717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).