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

C27H24F2N6O2S — CID 118962755

IUPAC3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
SMILESC[S@@](=O)CCCc1cnc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C27H24F2N6O2S/c1-38(37)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)/t38-/m1/s1
InChIKeySWDUXEXFMKPGOG-KXQOOQHDSA-N
MW534.59 g/mol
LogP4.98
Rot. Bonds9

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

3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol (PubChem CID 118962755) has the molecular formula C27H24F2N6O2S and a molecular weight of 534.59 g/mol. Its IUPAC name is 3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
PubChem CID118962755
Molecular FormulaC27H24F2N6O2S
Molecular Weight534.59 g/mol
Exact Mass534.16
IUPAC Name3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol
SMILESC[S@@](=O)CCCc1cnc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc1Nc1ccncc1
InChIInChI=1S/C27H24F2N6O2S/c1-38(37)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)/t38-/m1/s1
InChIKeySWDUXEXFMKPGOG-KXQOOQHDSA-N
XLogP4.98
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
The IUPAC name of 3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol (CID 118962755) is 3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-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-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
The canonical SMILES for 3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol is C[S@@](=O)CCCc1cnc(-c2nn(Cc3c(F)cc(O)cc3F)c3ccccc23)nc1Nc1ccncc1.
What is the InChIKey of 3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
The InChIKey is SWDUXEXFMKPGOG-KXQOOQHDSA-N. The full InChI is InChI=1S/C27H24F2N6O2S/c1-38(37)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)/t38-/m1/s1.
What are the key properties of 3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol?
3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol has a molecular weight of 534.59 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[3-[5-[3-[(R)-methylsulfinyl]propyl]-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenol is sourced from PubChem (CID 118962755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).