3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide

C28H17Cl2F2N3O3 — CID 59765149

IUPAC3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
SMILESCOc1ccc(-c2cc3c(N(C(=O)c4ccc(F)c(Cl)c4)C(=O)c4ccc(F)c(Cl)c4)ccnc3[nH]2)cc1
InChIInChI=1S/C28H17Cl2F2N3O3/c1-38-18-6-2-15(3-7-18)24-14-19-25(10-11-33-26(19)34-24)35(27(36)16-4-8-22(31)20(29)12-16)28(37)17-5-9-23(32)21(30)13-17/h2-14H,1H3,(H,33,34)
InChIKeyJHKUHMKRKHVZPB-UHFFFAOYSA-N
MW552.36 g/mol
LogP7.31
Rot. Bonds5

About 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide

3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide (PubChem CID 59765149) has the molecular formula C28H17Cl2F2N3O3 and a molecular weight of 552.36 g/mol. Its IUPAC name is 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
PubChem CID59765149
Molecular FormulaC28H17Cl2F2N3O3
Molecular Weight552.36 g/mol
Exact Mass551.06
IUPAC Name3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
SMILESCOc1ccc(-c2cc3c(N(C(=O)c4ccc(F)c(Cl)c4)C(=O)c4ccc(F)c(Cl)c4)ccnc3[nH]2)cc1
InChIInChI=1S/C28H17Cl2F2N3O3/c1-38-18-6-2-15(3-7-18)24-14-19-25(10-11-33-26(19)34-24)35(27(36)16-4-8-22(31)20(29)12-16)28(37)17-5-9-23(32)21(30)13-17/h2-14H,1H3,(H,33,34)
InChIKeyJHKUHMKRKHVZPB-UHFFFAOYSA-N
XLogP7.31
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.36
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide?
The IUPAC name of 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide (CID 59765149) is 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide.
What is the SMILES notation for 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide?
The canonical SMILES for 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide is COc1ccc(-c2cc3c(N(C(=O)c4ccc(F)c(Cl)c4)C(=O)c4ccc(F)c(Cl)c4)ccnc3[nH]2)cc1.
What is the InChIKey of 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide?
The InChIKey is JHKUHMKRKHVZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2F2N3O3/c1-38-18-6-2-15(3-7-18)24-14-19-25(10-11-33-26(19)34-24)35(27(36)16-4-8-22(31)20(29)12-16)28(37)17-5-9-23(32)21(30)13-17/h2-14H,1H3,(H,33,34).
What are the key properties of 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide?
3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide has a molecular weight of 552.36 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-chloro-4-fluorobenzoyl)-4-fluoro-N-[2-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 59765149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).