methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

C26H25FN6O2S — CID 59703229

About methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate

methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (PubChem CID 59703229) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• PubChem CID: 59703229
• Molecular Formula: C26H25FN6O2S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.17
• IUPAC Name: methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate
• SMILES: COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C3CCCN3C)cc1F)CC2
• InChI: InChI=1S/C26H25FN6O2S/c1-32-12-4-6-20(32)15-7-10-21(18(27)13-15)33-23-17(22(31-33)16-5-3-11-28-14-16)8-9-19-24(23)36-25(29-19)30-26(34)35-2/h3,5,7,10-11,13-14,20H,4,6,8-9,12H2,1-2H3,(H,29,30,34)
• InChIKey: HDXANUXCYQHDDW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The IUPAC name of methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate (CID 59703229) is methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is COC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C3CCCN3C)cc1F)CC2.

What is the InChIKey of methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

The InChIKey is HDXANUXCYQHDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c1-32-12-4-6-20(32)15-7-10-21(18(27)13-15)33-23-17(22(31-33)16-5-3-11-28-14-16)8-9-19-24(23)36-25(29-19)30-26(34)35-2/h3,5,7,10-11,13-14,20H,4,6,8-9,12H2,1-2H3,(H,29,30,34).

What are the key properties of methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate?

methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate has a molecular weight of 504.59 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-fluoro-4-(1-methylpyrrolidin-2-yl)phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamate is sourced from PubChem (CID 59703229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).