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

C23H17F2N3O2 — CID 86302097

IUPACN-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1
InChIInChI=1S/C23H17F2N3O2/c1-3-21(29)28-16-6-4-5-13(7-16)14-8-18-19(12-27-23(18)26-11-14)17-9-15(24)10-20(25)22(17)30-2/h3-12H,1H2,2H3,(H,26,27)(H,28,29)
InChIKeyFFYPNJOCHRXBDA-UHFFFAOYSA-N
MW405.40 g/mol
LogP5.31
Rot. Bonds5

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

N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (PubChem CID 86302097) has the molecular formula C23H17F2N3O2 and a molecular weight of 405.40 g/mol. Its IUPAC name is N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
PubChem CID86302097
Molecular FormulaC23H17F2N3O2
Molecular Weight405.40 g/mol
Exact Mass405.13
IUPAC NameN-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1
InChIInChI=1S/C23H17F2N3O2/c1-3-21(29)28-16-6-4-5-13(7-16)14-8-18-19(12-27-23(18)26-11-14)17-9-15(24)10-20(25)22(17)30-2/h3-12H,1H2,2H3,(H,26,27)(H,28,29)
InChIKeyFFYPNJOCHRXBDA-UHFFFAOYSA-N
XLogP5.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.40
LogP ≤ 55.31
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-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide (CID 86302097) is N-[3-[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-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)c1.
What is the InChIKey of N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
The InChIKey is FFYPNJOCHRXBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O2/c1-3-21(29)28-16-6-4-5-13(7-16)14-8-18-19(12-27-23(18)26-11-14)17-9-15(24)10-20(25)22(17)30-2/h3-12H,1H2,2H3,(H,26,27)(H,28,29).
What are the key properties of N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide?
N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide has a molecular weight of 405.40 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 86302097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).