N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide

C33H28ClF2N3O6S — CID 164938996

IUPACN-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
SMILESCC1(C)OCC(COc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)Cc6ccccc6)c5F)c4c3)c(Cl)c2)O1
InChIInChI=1S/C33H28ClF2N3O6S/c1-33(2)44-17-22(45-33)16-43-21-8-9-23(26(34)13-21)20-12-24-25(15-38-32(24)37-14-20)31(40)29-27(35)10-11-28(30(29)36)39-46(41,42)18-19-6-4-3-5-7-19/h3-15,22,39H,16-18H2,1-2H3,(H,37,38)
InChIKeyJVCHFPLHHIICOK-UHFFFAOYSA-N
MW668.12 g/mol
LogP6.86
Rot. Bonds10

About N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide

N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 164938996) has the molecular formula C33H28ClF2N3O6S and a molecular weight of 668.12 g/mol. Its IUPAC name is N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
PubChem CID164938996
Molecular FormulaC33H28ClF2N3O6S
Molecular Weight668.12 g/mol
Exact Mass667.14
IUPAC NameN-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide
SMILESCC1(C)OCC(COc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)Cc6ccccc6)c5F)c4c3)c(Cl)c2)O1
InChIInChI=1S/C33H28ClF2N3O6S/c1-33(2)44-17-22(45-33)16-43-21-8-9-23(26(34)13-21)20-12-24-25(15-38-32(24)37-14-20)31(40)29-27(35)10-11-28(30(29)36)39-46(41,42)18-19-6-4-3-5-7-19/h3-15,22,39H,16-18H2,1-2H3,(H,37,38)
InChIKeyJVCHFPLHHIICOK-UHFFFAOYSA-N
XLogP6.86
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.12
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide (CID 164938996) is N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide is CC1(C)OCC(COc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)Cc6ccccc6)c5F)c4c3)c(Cl)c2)O1.
What is the InChIKey of N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is JVCHFPLHHIICOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF2N3O6S/c1-33(2)44-17-22(45-33)16-43-21-8-9-23(26(34)13-21)20-12-24-25(15-38-32(24)37-14-20)31(40)29-27(35)10-11-28(30(29)36)39-46(41,42)18-19-6-4-3-5-7-19/h3-15,22,39H,16-18H2,1-2H3,(H,37,38).
What are the key properties of N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide?
N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 668.12 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 164938996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).