N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide

C27H17ClF3N3O3S — CID 146302443

IUPACN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)Cc2ccc(F)cc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C27H17ClF3N3O3S/c28-18-5-3-16(4-6-18)17-11-20-21(13-33-27(20)32-12-17)26(35)24-22(30)9-10-23(25(24)31)34-38(36,37)14-15-1-7-19(29)8-2-15/h1-13,34H,14H2,(H,32,33)
InChIKeyJIZFFJQJHPNVAL-UHFFFAOYSA-N
MW555.97 g/mol
LogP6.47
Rot. Bonds7

About N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide (PubChem CID 146302443) has the molecular formula C27H17ClF3N3O3S and a molecular weight of 555.97 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide
PubChem CID146302443
Molecular FormulaC27H17ClF3N3O3S
Molecular Weight555.97 g/mol
Exact Mass555.06
IUPAC NameN-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)Cc2ccc(F)cc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C27H17ClF3N3O3S/c28-18-5-3-16(4-6-18)17-11-20-21(13-33-27(20)32-12-17)26(35)24-22(30)9-10-23(25(24)31)34-38(36,37)14-15-1-7-19(29)8-2-15/h1-13,34H,14H2,(H,32,33)
InChIKeyJIZFFJQJHPNVAL-UHFFFAOYSA-N
XLogP6.47
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.97
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide (CID 146302443) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)Cc2ccc(F)cc2)c1F)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide?
The InChIKey is JIZFFJQJHPNVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3N3O3S/c28-18-5-3-16(4-6-18)17-11-20-21(13-33-27(20)32-12-17)26(35)24-22(30)9-10-23(25(24)31)34-38(36,37)14-15-1-7-19(29)8-2-15/h1-13,34H,14H2,(H,32,33).
What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide?
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide has a molecular weight of 555.97 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-(4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 146302443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).