N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

C26H25FN6OS — CID 24858671

IUPACN-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CN3CCC(F)C3)cc1)CC2
InChIInChI=1S/C26H25FN6OS/c1-16(34)29-26-30-22-9-8-21-23(18-3-2-11-28-13-18)31-33(24(21)25(22)35-26)20-6-4-17(5-7-20)14-32-12-10-19(27)15-32/h2-7,11,13,19H,8-10,12,14-15H2,1H3,(H,29,30,34)
InChIKeyVTMOUIQJOODKSX-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.66
Rot. Bonds5

About N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide

N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (PubChem CID 24858671) has the molecular formula C26H25FN6OS and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
PubChem CID24858671
Molecular FormulaC26H25FN6OS
Molecular Weight488.59 g/mol
Exact Mass488.18
IUPAC NameN-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CN3CCC(F)C3)cc1)CC2
InChIInChI=1S/C26H25FN6OS/c1-16(34)29-26-30-22-9-8-21-23(18-3-2-11-28-13-18)31-33(24(21)25(22)35-26)20-6-4-17(5-7-20)14-32-12-10-19(27)15-32/h2-7,11,13,19H,8-10,12,14-15H2,1H3,(H,29,30,34)
InChIKeyVTMOUIQJOODKSX-UHFFFAOYSA-N
XLogP4.66
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The IUPAC name of N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide (CID 24858671) is N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide.
What is the SMILES notation for N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The canonical SMILES for N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(CN3CCC(F)C3)cc1)CC2.
What is the InChIKey of N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
The InChIKey is VTMOUIQJOODKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6OS/c1-16(34)29-26-30-22-9-8-21-23(18-3-2-11-28-13-18)31-33(24(21)25(22)35-26)20-6-4-17(5-7-20)14-32-12-10-19(27)15-32/h2-7,11,13,19H,8-10,12,14-15H2,1H3,(H,29,30,34).
What are the key properties of N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide?
N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide has a molecular weight of 488.59 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide is sourced from PubChem (CID 24858671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).