2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide

C28H19ClF3N3O3 — CID 90418538

IUPAC2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide
SMILESCn1cc(-c2cc(NC(=O)Cc3ccc(Cl)cc3F)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIInChI=1S/C28H19ClF3N3O3/c1-35-14-21(19-8-9-33-28(37)27(19)35)20-13-18(34-26(36)10-15-2-3-16(29)11-22(15)31)5-7-24(20)38-25-6-4-17(30)12-23(25)32/h2-9,11-14H,10H2,1H3,(H,33,37)(H,34,36)
InChIKeyBBCQMGOTCCZPLU-UHFFFAOYSA-N
MW537.93 g/mol
LogP6.58
Rot. Bonds6

About 2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide

2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide (PubChem CID 90418538) has the molecular formula C28H19ClF3N3O3 and a molecular weight of 537.93 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide
PubChem CID90418538
Molecular FormulaC28H19ClF3N3O3
Molecular Weight537.93 g/mol
Exact Mass537.11
IUPAC Name2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide
SMILESCn1cc(-c2cc(NC(=O)Cc3ccc(Cl)cc3F)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIInChI=1S/C28H19ClF3N3O3/c1-35-14-21(19-8-9-33-28(37)27(19)35)20-13-18(34-26(36)10-15-2-3-16(29)11-22(15)31)5-7-24(20)38-25-6-4-17(30)12-23(25)32/h2-9,11-14H,10H2,1H3,(H,33,37)(H,34,36)
InChIKeyBBCQMGOTCCZPLU-UHFFFAOYSA-N
XLogP6.58
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.93
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]-2-(2-methoxyphenyl)acetamide
CID 90415904
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
3-[2-(2,4-difluorophenoxy)-5-[(1R)-1-ethylsulfonylethyl]phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 90416078
3-[5-(benzenesulfonylmethyl)-2-(2,4-difluorophenoxy)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 86287960
7-[2-(2,4-difluorophenoxy)-5-(methylamino)phenyl]-5-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512417
3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 90416278
3-[2-(2,4-difluorophenoxy)-5-(morpholin-4-ylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 86288169
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 118117023
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 118116640
N'-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide
CID 167507910
N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]-3,3-dimethylbutanamide
CID 90019267

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide (CID 90418538) is 2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide is Cn1cc(-c2cc(NC(=O)Cc3ccc(Cl)cc3F)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide?
The InChIKey is BBCQMGOTCCZPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF3N3O3/c1-35-14-21(19-8-9-33-28(37)27(19)35)20-13-18(34-26(36)10-15-2-3-16(29)11-22(15)31)5-7-24(20)38-25-6-4-17(30)12-23(25)32/h2-9,11-14H,10H2,1H3,(H,33,37)(H,34,36).
What are the key properties of 2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide?
2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide has a molecular weight of 537.93 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)phenyl]acetamide is sourced from PubChem (CID 90418538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).