4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide

C27H28FN7O2S — CID 91347848

IUPAC4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)NCCN(C)C)cc1CF)CC2
InChIInChI=1S/C27H28FN7O2S/c1-16(36)31-27-32-21-8-7-20-23(18-5-4-10-29-15-18)33-35(24(20)25(21)38-27)22-9-6-17(13-19(22)14-28)26(37)30-11-12-34(2)3/h4-6,9-10,13,15H,7-8,11-12,14H2,1-3H3,(H,30,37)(H,31,32,36)
InChIKeyQLFZLQKEIUFSMY-UHFFFAOYSA-N
MW533.63 g/mol
LogP3.88
Rot. Bonds8

About 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide

4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide (PubChem CID 91347848) has the molecular formula C27H28FN7O2S and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide.

Molecular Properties

Compound Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide
PubChem CID91347848
Molecular FormulaC27H28FN7O2S
Molecular Weight533.63 g/mol
Exact Mass533.20
IUPAC Name4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide
SMILESCC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)NCCN(C)C)cc1CF)CC2
InChIInChI=1S/C27H28FN7O2S/c1-16(36)31-27-32-21-8-7-20-23(18-5-4-10-29-15-18)33-35(24(20)25(21)38-27)22-9-6-17(13-19(22)14-28)26(37)30-11-12-34(2)3/h4-6,9-10,13,15H,7-8,11-12,14H2,1-3H3,(H,30,37)(H,31,32,36)
InChIKeyQLFZLQKEIUFSMY-UHFFFAOYSA-N
XLogP3.88
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide?
The IUPAC name of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide (CID 91347848) is 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide.
What is the SMILES notation for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide?
The canonical SMILES for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide is CC(=O)Nc1nc2c(s1)-c1c(c(-c3cccnc3)nn1-c1ccc(C(=O)NCCN(C)C)cc1CF)CC2.
What is the InChIKey of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide?
The InChIKey is QLFZLQKEIUFSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2S/c1-16(36)31-27-32-21-8-7-20-23(18-5-4-10-29-15-18)33-35(24(20)25(21)38-27)22-9-6-17(13-19(22)14-28)26(37)30-11-12-34(2)3/h4-6,9-10,13,15H,7-8,11-12,14H2,1-3H3,(H,30,37)(H,31,32,36).
What are the key properties of 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide?
4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide has a molecular weight of 533.63 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-acetamido-3-pyridin-3-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-1-yl)-N-[2-(dimethylamino)ethyl]-3-(fluoromethyl)benzamide is sourced from PubChem (CID 91347848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).