2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

C28H28ClFN4O2 — CID 118466607

IUPAC2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCCn1c(-c2ccc(F)cc2)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)cnc21
InChIInChI=1S/C28H28ClFN4O2/c1-5-34-24(18-7-9-20(30)10-8-18)14-19-13-21(16-31-25(19)34)33-26(35)22-12-17(6-11-23(22)29)15-32-27(36)28(2,3)4/h6-14,16H,5,15H2,1-4H3,(H,32,36)(H,33,35)
InChIKeyPQDJHOLPUQVAAL-UHFFFAOYSA-N
MW507.01 g/mol
LogP6.43
Rot. Bonds6

About 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118466607) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID118466607
Molecular FormulaC28H28ClFN4O2
Molecular Weight507.01 g/mol
Exact Mass506.19
IUPAC Name2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCCn1c(-c2ccc(F)cc2)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)cnc21
InChIInChI=1S/C28H28ClFN4O2/c1-5-34-24(18-7-9-20(30)10-8-18)14-19-13-21(16-31-25(19)34)33-26(35)22-12-17(6-11-23(22)29)15-32-27(36)28(2,3)4/h6-14,16H,5,15H2,1-4H3,(H,32,36)(H,33,35)
InChIKeyPQDJHOLPUQVAAL-UHFFFAOYSA-N
XLogP6.43
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118466607) is 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is CCn1c(-c2ccc(F)cc2)cc2cc(NC(=O)c3cc(CNC(=O)C(C)(C)C)ccc3Cl)cnc21.
What is the InChIKey of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is PQDJHOLPUQVAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c1-5-34-24(18-7-9-20(30)10-8-18)14-19-13-21(16-31-25(19)34)33-26(35)22-12-17(6-11-23(22)29)15-32-27(36)28(2,3)4/h6-14,16H,5,15H2,1-4H3,(H,32,36)(H,33,35).
What are the key properties of 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 507.01 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-ethyl-2-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118466607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).