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

C25H16ClF3N4O2S — CID 148782345

IUPAC4-[2-[[3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H16ClF3N4O2S/c26-18-10-15(4-6-20(18)28)36(34,35)12-14-3-5-19(27)17(23(14)29)11-22-16(2-1-8-30-22)24-25-21(7-9-31-25)32-13-33-24/h1-6,8-10,13H,7,11-12H2
InChIKeyOKNYDSFTXOJHLI-UHFFFAOYSA-N
MW528.94 g/mol
LogP5.43
Rot. Bonds6

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

4-[2-[[3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine (PubChem CID 148782345) has the molecular formula C25H16ClF3N4O2S and a molecular weight of 528.94 g/mol. Its IUPAC name is 4-[2-[[3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[2-[[3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
PubChem CID148782345
Molecular FormulaC25H16ClF3N4O2S
Molecular Weight528.94 g/mol
Exact Mass528.06
IUPAC Name4-[2-[[3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine
SMILESO=S(=O)(Cc1ccc(F)c(Cc2ncccc2-c2ncnc3c2N=CC3)c1F)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H16ClF3N4O2S/c26-18-10-15(4-6-20(18)28)36(34,35)12-14-3-5-19(27)17(23(14)29)11-22-16(2-1-8-30-22)24-25-21(7-9-31-25)32-13-33-24/h1-6,8-10,13H,7,11-12H2
InChIKeyOKNYDSFTXOJHLI-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 4-[2-[[3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine (CID 148782345) is 4-[2-[[3-[(3-chloro-4-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-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[2-[[3-[(3-chloro-4-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)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[2-[[3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is OKNYDSFTXOJHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O2S/c26-18-10-15(4-6-20(18)28)36(34,35)12-14-3-5-19(27)17(23(14)29)11-22-16(2-1-8-30-22)24-25-21(7-9-31-25)32-13-33-24/h1-6,8-10,13H,7,11-12H2.
What are the key properties of 4-[2-[[3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine?
4-[2-[[3-[(3-chloro-4-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-4-fluorophenyl)sulfonylmethyl]-2,6-difluorophenyl]methyl]-3-pyridinyl]-7H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 148782345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).