N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide

C22H17ClFN3O2 — CID 134806010

IUPACN-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
SMILESCOc1ccc(-c2cnc3[nH]cc(CC(=O)Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIInChI=1S/C22H17ClFN3O2/c1-29-17-5-2-13(3-6-17)14-8-18-15(12-26-22(18)25-11-14)9-21(28)27-16-4-7-20(24)19(23)10-16/h2-8,10-12H,9H2,1H3,(H,25,26)(H,27,28)
InChIKeyMTBANZPTLIAJJD-UHFFFAOYSA-N
MW409.85 g/mol
LogP5.21
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide

N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide (PubChem CID 134806010) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
PubChem CID134806010
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
SMILESCOc1ccc(-c2cnc3[nH]cc(CC(=O)Nc4ccc(F)c(Cl)c4)c3c2)cc1
InChIInChI=1S/C22H17ClFN3O2/c1-29-17-5-2-13(3-6-17)14-8-18-15(12-26-22(18)25-11-14)9-21(28)27-16-4-7-20(24)19(23)10-16/h2-8,10-12H,9H2,1H3,(H,25,26)(H,27,28)
InChIKeyMTBANZPTLIAJJD-UHFFFAOYSA-N
XLogP5.21
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.85
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide (CID 134806010) is N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide is COc1ccc(-c2cnc3[nH]cc(CC(=O)Nc4ccc(F)c(Cl)c4)c3c2)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
The InChIKey is MTBANZPTLIAJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c1-29-17-5-2-13(3-6-17)14-8-18-15(12-26-22(18)25-11-14)9-21(28)27-16-4-7-20(24)19(23)10-16/h2-8,10-12H,9H2,1H3,(H,25,26)(H,27,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide has a molecular weight of 409.85 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide is sourced from PubChem (CID 134806010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).