(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol

C22H18ClFN8O — CID 118219238

IUPAC(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
SMILESCn1nccc1Nc1nccc(-c2ccc3c(c2)nnn3[C@H](CO)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C22H18ClFN8O/c1-31-21(7-9-26-31)28-22-25-8-6-17(27-22)13-3-5-19-18(11-13)29-30-32(19)20(12-33)14-2-4-15(23)16(24)10-14/h2-11,20,33H,12H2,1H3,(H,25,27,28)/t20-/m1/s1
InChIKeyXNEKZHJLYPYEDG-HXUWFJFHSA-N
MW464.89 g/mol
LogP3.74
Rot. Bonds6

About (2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol

(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol (PubChem CID 118219238) has the molecular formula C22H18ClFN8O and a molecular weight of 464.89 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
PubChem CID118219238
Molecular FormulaC22H18ClFN8O
Molecular Weight464.89 g/mol
Exact Mass464.13
IUPAC Name(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
SMILESCn1nccc1Nc1nccc(-c2ccc3c(c2)nnn3[C@H](CO)c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C22H18ClFN8O/c1-31-21(7-9-26-31)28-22-25-8-6-17(27-22)13-3-5-19-18(11-13)29-30-32(19)20(12-33)14-2-4-15(23)16(24)10-14/h2-11,20,33H,12H2,1H3,(H,25,27,28)/t20-/m1/s1
InChIKeyXNEKZHJLYPYEDG-HXUWFJFHSA-N
XLogP3.74
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol with MolForge

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

Launch Full Analysis

Related Compounds

4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 122630391
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide
CID 156520673
4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 130453190
4-[1-[(3,3-difluorocyclobutyl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219151
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]pyridin-2-one
CID 158412476
4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 122630398
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727814
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219136
1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 130233798
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-dihydropyrrolo[1,2-c]imidazol-3-ol
CID 170094878
N-[(3-chloro-4-fluorophenyl)methyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thiophene-2-carboxamide
CID 170563496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol (CID 118219238) is (2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol.
What is the SMILES notation for (2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The canonical SMILES for (2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol is Cn1nccc1Nc1nccc(-c2ccc3c(c2)nnn3[C@H](CO)c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of (2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
The InChIKey is XNEKZHJLYPYEDG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18ClFN8O/c1-31-21(7-9-26-31)28-22-25-8-6-17(27-22)13-3-5-19-18(11-13)29-30-32(19)20(12-33)14-2-4-15(23)16(24)10-14/h2-11,20,33H,12H2,1H3,(H,25,27,28)/t20-/m1/s1.
What are the key properties of (2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol?
(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol has a molecular weight of 464.89 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol is sourced from PubChem (CID 118219238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).