3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol

C26H22F2N6O3S — CID 118962607

IUPAC3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
SMILESCS(=O)(=O)CCc1cnc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C26H22F2N6O3S/c1-38(36,37)11-8-16-14-30-26(32-25(16)31-17-6-9-29-10-7-17)24-19-4-2-3-5-23(19)34(33-24)15-20-21(27)12-18(35)13-22(20)28/h2-7,9-10,12-14,35H,8,11,15H2,1H3,(H,29,30,31,32)
InChIKeyGLMIMCJOIGNGAB-UHFFFAOYSA-N
MW536.56 g/mol
LogP4.25
Rot. Bonds8

About 3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol

3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol (PubChem CID 118962607) has the molecular formula C26H22F2N6O3S and a molecular weight of 536.56 g/mol. Its IUPAC name is 3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
PubChem CID118962607
Molecular FormulaC26H22F2N6O3S
Molecular Weight536.56 g/mol
Exact Mass536.14
IUPAC Name3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
SMILESCS(=O)(=O)CCc1cnc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C26H22F2N6O3S/c1-38(36,37)11-8-16-14-30-26(32-25(16)31-17-6-9-29-10-7-17)24-19-4-2-3-5-23(19)34(33-24)15-20-21(27)12-18(35)13-22(20)28/h2-7,9-10,12-14,35H,8,11,15H2,1H3,(H,29,30,31,32)
InChIKeyGLMIMCJOIGNGAB-UHFFFAOYSA-N
XLogP4.25
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol 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 3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
The IUPAC name of 3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol (CID 118962607) is 3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol.
What is the SMILES notation for 3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
The canonical SMILES for 3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol is CS(=O)(=O)CCc1cnc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
The InChIKey is GLMIMCJOIGNGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O3S/c1-38(36,37)11-8-16-14-30-26(32-25(16)31-17-6-9-29-10-7-17)24-19-4-2-3-5-23(19)34(33-24)15-20-21(27)12-18(35)13-22(20)28/h2-7,9-10,12-14,35H,8,11,15H2,1H3,(H,29,30,31,32).
What are the key properties of 3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol has a molecular weight of 536.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[3-[5-(2-methylsulfonylethyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol is sourced from PubChem (CID 118962607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).