3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride

C19H18ClF2N5O — CID 90352995

IUPAC3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride
SMILESCc1cc(Nc2ccc(C(=O)NCCF)cc2F)nc(-c2cccnc2)n1.Cl
InChIInChI=1S/C19H17F2N5O.ClH/c1-12-9-17(26-18(24-12)14-3-2-7-22-11-14)25-16-5-4-13(10-15(16)21)19(27)23-8-6-20;/h2-5,7,9-11H,6,8H2,1H3,(H,23,27)(H,24,25,26);1H
InChIKeyPLDIOGZOHYTBIY-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.85
Rot. Bonds6

About 3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride

3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride (PubChem CID 90352995) has the molecular formula C19H18ClF2N5O and a molecular weight of 405.84 g/mol. Its IUPAC name is 3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride.

Molecular Properties

Compound Name3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride
PubChem CID90352995
Molecular FormulaC19H18ClF2N5O
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride
SMILESCc1cc(Nc2ccc(C(=O)NCCF)cc2F)nc(-c2cccnc2)n1.Cl
InChIInChI=1S/C19H17F2N5O.ClH/c1-12-9-17(26-18(24-12)14-3-2-7-22-11-14)25-16-5-4-13(10-15(16)21)19(27)23-8-6-20;/h2-5,7,9-11H,6,8H2,1H3,(H,23,27)(H,24,25,26);1H
InChIKeyPLDIOGZOHYTBIY-UHFFFAOYSA-N
XLogP3.85
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride with MolForge

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Related Compounds

4-fluoro-N-(2-fluoroethyl)-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide
CID 78319456
N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride
CID 90353100
2-[4-fluoro-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]acetaldehyde
CID 90356704
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride
CID 69227970
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
N-benzyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]propanamide
CID 133279464
6-methyl-2-pyridin-3-ylpyrimidine-4-carboxylic acid
CID 62746595
4,6-dimethyl-2-pyridin-3-ylpyrimidine
CID 55218547
3,4-difluoro-N-[2-(2-pyridin-3-ylimidazol-1-yl)ethyl]benzamide
CID 86266190
3-fluoro-4-methyl-N-[(3-pyridin-3-ylpyrazin-2-yl)methyl]benzamide
CID 122246680
4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 133334322
4-bromo-3-fluoro-N-(2-fluoroethyl)benzamide
CID 130478173

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride?
The IUPAC name of 3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride (CID 90352995) is 3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride.
What is the SMILES notation for 3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride?
The canonical SMILES for 3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride is Cc1cc(Nc2ccc(C(=O)NCCF)cc2F)nc(-c2cccnc2)n1.Cl.
What is the InChIKey of 3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride?
The InChIKey is PLDIOGZOHYTBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O.ClH/c1-12-9-17(26-18(24-12)14-3-2-7-22-11-14)25-16-5-4-13(10-15(16)21)19(27)23-8-6-20;/h2-5,7,9-11H,6,8H2,1H3,(H,23,27)(H,24,25,26);1H.
What are the key properties of 3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride?
3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride has a molecular weight of 405.84 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-fluoroethyl)-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide;hydrochloride is sourced from PubChem (CID 90352995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).