3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C29H26F2N6OS — CID 56967097

IUPAC3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)C4)CC5)c3)c2)cc1
InChIInChI=1S/C29H26F2N6OS/c30-29(31)10-11-36(18-29)24-8-9-25-26(13-24)39-28(34-25)35-27(38)22-3-1-2-20(12-22)16-37-17-23(15-33-37)21-6-4-19(14-32)5-7-21/h1-7,12,15,17,24H,8-11,13,16,18H2,(H,34,35,38)
InChIKeyHUKVARRXLZOJTP-UHFFFAOYSA-N
MW544.63 g/mol
LogP5.38
Rot. Bonds6

About 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 56967097) has the molecular formula C29H26F2N6OS and a molecular weight of 544.63 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID56967097
Molecular FormulaC29H26F2N6OS
Molecular Weight544.63 g/mol
Exact Mass544.19
IUPAC Name3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESN#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)C4)CC5)c3)c2)cc1
InChIInChI=1S/C29H26F2N6OS/c30-29(31)10-11-36(18-29)24-8-9-25-26(13-24)39-28(34-25)35-27(38)22-3-1-2-20(12-22)16-37-17-23(15-33-37)21-6-4-19(14-32)5-7-21/h1-7,12,15,17,24H,8-11,13,16,18H2,(H,34,35,38)
InChIKeyHUKVARRXLZOJTP-UHFFFAOYSA-N
XLogP5.38
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 56967097) is 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is N#Cc1ccc(-c2cnn(Cc3cccc(C(=O)Nc4nc5c(s4)CC(N4CCC(F)(F)C4)CC5)c3)c2)cc1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is HUKVARRXLZOJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6OS/c30-29(31)10-11-36(18-29)24-8-9-25-26(13-24)39-28(34-25)35-27(38)22-3-1-2-20(12-22)16-37-17-23(15-33-37)21-6-4-19(14-32)5-7-21/h1-7,12,15,17,24H,8-11,13,16,18H2,(H,34,35,38).
What are the key properties of 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 544.63 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenyl)pyrazol-1-yl]methyl]-N-[6-(3,3-difluoropyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 56967097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).