3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide

C25H23F2N7OS — CID 123195061

IUPAC3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ncc(C#Cc4cnn5cccnc45)s3)cc2C(F)F)CC1
InChIInChI=1S/C25H23F2N7OS/c1-32-9-11-33(12-10-32)16-19-4-3-17(13-21(19)22(26)27)24(35)31-25-29-15-20(36-25)6-5-18-14-30-34-8-2-7-28-23(18)34/h2-4,7-8,13-15,22H,9-12,16H2,1H3,(H,29,31,35)
InChIKeyNWOXENHUSHMNCQ-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.52
Rot. Bonds5

About 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide

3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 123195061) has the molecular formula C25H23F2N7OS and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide
PubChem CID123195061
Molecular FormulaC25H23F2N7OS
Molecular Weight507.57 g/mol
Exact Mass507.17
IUPAC Name3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3ncc(C#Cc4cnn5cccnc45)s3)cc2C(F)F)CC1
InChIInChI=1S/C25H23F2N7OS/c1-32-9-11-33(12-10-32)16-19-4-3-17(13-21(19)22(26)27)24(35)31-25-29-15-20(36-25)6-5-18-14-30-34-8-2-7-28-23(18)34/h2-4,7-8,13-15,22H,9-12,16H2,1H3,(H,29,31,35)
InChIKeyNWOXENHUSHMNCQ-UHFFFAOYSA-N
XLogP3.52
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1,3-thiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 123800711
N-[5-[2-(6-amino-5-fluoro-3-pyridinyl)ethynyl]-1,3-thiazol-2-yl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 123465969
3-[2-[5-[[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 71135552
N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58945685
N-[5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-3-pyridinyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146476110
[3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 175914070
formic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 155981976
4-(4-methylpiperazin-1-yl)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
CID 146256950
N-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 138556287
3-(1,1-difluoroethyl)-N-(4,5-dimethyl-2-pyridinyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 90305997
4-methyl-3-[2-[2-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]-1,3-thiazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135125148
4-[(4-methylpiperazin-1-yl)methyl]-N-[2-[2-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethynyl]pyrimidin-4-yl]-3-(trifluoromethyl)benzamide
CID 144752802

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide (CID 123195061) is 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide is CN1CCN(Cc2ccc(C(=O)Nc3ncc(C#Cc4cnn5cccnc45)s3)cc2C(F)F)CC1.
What is the InChIKey of 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is NWOXENHUSHMNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7OS/c1-32-9-11-33(12-10-32)16-19-4-3-17(13-21(19)22(26)27)24(35)31-25-29-15-20(36-25)6-5-18-14-30-34-8-2-7-28-23(18)34/h2-4,7-8,13-15,22H,9-12,16H2,1H3,(H,29,31,35).
What are the key properties of 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide?
3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 507.57 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[5-(2-pyrazolo[1,5-a]pyrimidin-3-ylethynyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 123195061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).