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

C20H15ClFN3O — CID 11976156

IUPACN-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOc1cccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ccnc3[nH]2)c1
InChIInChI=1S/C20H15ClFN3O/c1-26-14-4-2-3-12(9-14)19-11-15-18(7-8-23-20(15)25-19)24-13-5-6-17(22)16(21)10-13/h2-11H,1H3,(H2,23,24,25)
InChIKeyKOIFYQDEWDNAIA-UHFFFAOYSA-N
MW367.81 g/mol
LogP5.77
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 11976156) has the molecular formula C20H15ClFN3O and a molecular weight of 367.81 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID11976156
Molecular FormulaC20H15ClFN3O
Molecular Weight367.81 g/mol
Exact Mass367.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCOc1cccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ccnc3[nH]2)c1
InChIInChI=1S/C20H15ClFN3O/c1-26-14-4-2-3-12(9-14)19-11-15-18(7-8-23-20(15)25-19)24-13-5-6-17(22)16(21)10-13/h2-11H,1H3,(H2,23,24,25)
InChIKeyKOIFYQDEWDNAIA-UHFFFAOYSA-N
XLogP5.77
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.81
LogP ≤ 55.77
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-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 11976156) is N-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is COc1cccc(-c2cc3c(Nc4ccc(F)c(Cl)c4)ccnc3[nH]2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is KOIFYQDEWDNAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O/c1-26-14-4-2-3-12(9-14)19-11-15-18(7-8-23-20(15)25-19)24-13-5-6-17(22)16(21)10-13/h2-11H,1H3,(H2,23,24,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-(3-chloro-4-fluorophenyl)-2-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 367.81 g/mol, XLogP of 5.77, 4 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-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 11976156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).