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

C27H24F2N6O3S — CID 118962623

IUPAC3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
SMILESCS(=O)(=O)CCCc1cnc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C27H24F2N6O3S/c1-39(37,38)12-4-5-17-15-31-27(33-26(17)32-18-8-10-30-11-9-18)25-20-6-2-3-7-24(20)35(34-25)16-21-22(28)13-19(36)14-23(21)29/h2-3,6-11,13-15,36H,4-5,12,16H2,1H3,(H,30,31,32,33)
InChIKeyNXRKDFCSFLXWJL-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.64
Rot. Bonds9

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

3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol (PubChem CID 118962623) has the molecular formula C27H24F2N6O3S and a molecular weight of 550.59 g/mol. Its IUPAC name is 3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
PubChem CID118962623
Molecular FormulaC27H24F2N6O3S
Molecular Weight550.59 g/mol
Exact Mass550.16
IUPAC Name3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
SMILESCS(=O)(=O)CCCc1cnc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C27H24F2N6O3S/c1-39(37,38)12-4-5-17-15-31-27(33-26(17)32-18-8-10-30-11-9-18)25-20-6-2-3-7-24(20)35(34-25)16-21-22(28)13-19(36)14-23(21)29/h2-3,6-11,13-15,36H,4-5,12,16H2,1H3,(H,30,31,32,33)
InChIKeyNXRKDFCSFLXWJL-UHFFFAOYSA-N
XLogP4.64
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
The IUPAC name of 3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol (CID 118962623) is 3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol.
What is the SMILES notation for 3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
The canonical SMILES for 3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol is CS(=O)(=O)CCCc1cnc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
The InChIKey is NXRKDFCSFLXWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O3S/c1-39(37,38)12-4-5-17-15-31-27(33-26(17)32-18-8-10-30-11-9-18)25-20-6-2-3-7-24(20)35(34-25)16-21-22(28)13-19(36)14-23(21)29/h2-3,6-11,13-15,36H,4-5,12,16H2,1H3,(H,30,31,32,33).
What are the key properties of 3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
3,5-difluoro-4-[[3-[5-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol has a molecular weight of 550.59 g/mol, XLogP of 4.64, 9 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-(3-methylsulfonylpropyl)-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol is sourced from PubChem (CID 118962623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).