N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

C23H16ClF2N3O2 — CID 86300269

IUPACN-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)ccc1Cl
InChIInChI=1S/C23H16ClF2N3O2/c1-3-21(30)29-20-7-12(4-5-18(20)24)13-6-16-17(11-28-23(16)27-10-13)15-8-14(25)9-19(26)22(15)31-2/h3-11H,1H2,2H3,(H,27,28)(H,29,30)
InChIKeyNKUPOMQOUHJVKE-UHFFFAOYSA-N
MW439.85 g/mol
LogP5.96
Rot. Bonds5

About N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide

N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 86300269) has the molecular formula C23H16ClF2N3O2 and a molecular weight of 439.85 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID86300269
Molecular FormulaC23H16ClF2N3O2
Molecular Weight439.85 g/mol
Exact Mass439.09
IUPAC NameN-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)ccc1Cl
InChIInChI=1S/C23H16ClF2N3O2/c1-3-21(30)29-20-7-12(4-5-18(20)24)13-6-16-17(11-28-23(16)27-10-13)15-8-14(25)9-19(26)22(15)31-2/h3-11H,1H2,2H3,(H,27,28)(H,29,30)
InChIKeyNKUPOMQOUHJVKE-UHFFFAOYSA-N
XLogP5.96
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 86300269) is N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is NKUPOMQOUHJVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O2/c1-3-21(30)29-20-7-12(4-5-18(20)24)13-6-16-17(11-28-23(16)27-10-13)15-8-14(25)9-19(26)22(15)31-2/h3-11H,1H2,2H3,(H,27,28)(H,29,30).
What are the key properties of N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 439.85 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 86300269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).