N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide

C23H19F2N3O3 — CID 71616537

IUPACN-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide
SMILESCn1cc(-c2cc(C(=O)NCC(F)F)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
InChIInChI=1S/C23H19F2N3O3/c1-28-13-18(16-9-10-26-21(16)23(28)30)17-11-14(22(29)27-12-20(24)25)7-8-19(17)31-15-5-3-2-4-6-15/h2-11,13,20,26H,12H2,1H3,(H,27,29)
InChIKeyPESGHFNOJXFWSQ-UHFFFAOYSA-N
MW423.42 g/mol
LogP4.32
Rot. Bonds6

About N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide

N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide (PubChem CID 71616537) has the molecular formula C23H19F2N3O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide
PubChem CID71616537
Molecular FormulaC23H19F2N3O3
Molecular Weight423.42 g/mol
Exact Mass423.14
IUPAC NameN-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide
SMILESCn1cc(-c2cc(C(=O)NCC(F)F)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
InChIInChI=1S/C23H19F2N3O3/c1-28-13-18(16-9-10-26-21(16)23(28)30)17-11-14(22(29)27-12-20(24)25)7-8-19(17)31-15-5-3-2-4-6-15/h2-11,13,20,26H,12H2,1H3,(H,27,29)
InChIKeyPESGHFNOJXFWSQ-UHFFFAOYSA-N
XLogP4.32
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide?
The IUPAC name of N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide (CID 71616537) is N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide?
The canonical SMILES for N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide is Cn1cc(-c2cc(C(=O)NCC(F)F)ccc2Oc2ccccc2)c2cc[nH]c2c1=O.
What is the InChIKey of N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide?
The InChIKey is PESGHFNOJXFWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3/c1-28-13-18(16-9-10-26-21(16)23(28)30)17-11-14(22(29)27-12-20(24)25)7-8-19(17)31-15-5-3-2-4-6-15/h2-11,13,20,26H,12H2,1H3,(H,27,29).
What are the key properties of N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide?
N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide has a molecular weight of 423.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxybenzamide is sourced from PubChem (CID 71616537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).