4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine

C25H16ClF3N4O2S — CID 159274229

IUPAC4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)c1cccc(Cl)c1F
InChIInChI=1S/C25H16ClF3N4O2S/c26-17-4-1-5-21(23(17)29)36(34,35)12-14-6-7-18(27)16(22(14)28)11-20-15(3-2-9-30-20)24-25-19(8-10-31-25)32-13-33-24/h1-7,9-10,13H,8,11-12H2
InChIKeyKYCDHLLOPGCJCC-UHFFFAOYSA-N
MW528.94 g/mol
LogP5.43
Rot. Bonds6

About 4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine

4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine (PubChem CID 159274229) has the molecular formula C25H16ClF3N4O2S and a molecular weight of 528.94 g/mol. Its IUPAC name is 4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
PubChem CID159274229
Molecular FormulaC25H16ClF3N4O2S
Molecular Weight528.94 g/mol
Exact Mass528.06
IUPAC Name4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)c1cccc(Cl)c1F
InChIInChI=1S/C25H16ClF3N4O2S/c26-17-4-1-5-21(23(17)29)36(34,35)12-14-6-7-18(27)16(22(14)28)11-20-15(3-2-9-30-20)24-25-19(8-10-31-25)32-13-33-24/h1-7,9-10,13H,8,11-12H2
InChIKeyKYCDHLLOPGCJCC-UHFFFAOYSA-N
XLogP5.43
TPSA85.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.94
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]methylsulfonyl]morpholine
CID 147925778
3-[2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]acetyl]benzonitrile
CID 159843294
2-[2,4-difluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(4-methylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 159495385
1-(3,5-difluorophenyl)-2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]ethanone
CID 159237556
N-[3-(cyanomethyl)phenyl]-4-fluoro-3-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]benzamide
CID 159557011
2-[2-fluoro-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 149485864
1-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,4-difluoro-5-phenylbenzene
CID 159486903
5-chloro-2-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864558
2-[2-chloro-5-[[3-(7H-cyclopenta[d]pyrimidin-4-yl)-2-pyridinyl]methyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 158403751
3-[(3-chloro-2-fluorophenyl)methylsulfonyl]thiophene
CID 167979831
5-[2-[3-[(2,5-dichlorophenyl)sulfonylmethyl]-2,6-difluorophenyl]ethynyl]pyrimidine
CID 158343711
2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
CID 99844131

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine (CID 159274229) is 4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine is O=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)c1cccc(Cl)c1F.
What is the InChIKey of 4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is KYCDHLLOPGCJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O2S/c26-17-4-1-5-21(23(17)29)36(34,35)12-14-6-7-18(27)16(22(14)28)11-20-15(3-2-9-30-20)24-25-19(8-10-31-25)32-13-33-24/h1-7,9-10,13H,8,11-12H2.
What are the key properties of 4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 528.94 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[(3-chloro-2-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 159274229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).