N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C28H24FN5O — CID 118211567

IUPACN-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESC=C(C)c1cnc(-c2ncccc2F)cc1C(Nc1ccnc2[nH]ccc12)c1ccc(OC)cc1
InChIInChI=1S/C28H24FN5O/c1-17(2)22-16-33-25(27-23(29)5-4-12-30-27)15-21(22)26(18-6-8-19(35-3)9-7-18)34-24-11-14-32-28-20(24)10-13-31-28/h4-16,26H,1H2,2-3H3,(H2,31,32,34)
InChIKeyAYJSEJLYKLSUDM-UHFFFAOYSA-N
MW465.53 g/mol
LogP6.40
Rot. Bonds7

About N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 118211567) has the molecular formula C28H24FN5O and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID118211567
Molecular FormulaC28H24FN5O
Molecular Weight465.53 g/mol
Exact Mass465.20
IUPAC NameN-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESC=C(C)c1cnc(-c2ncccc2F)cc1C(Nc1ccnc2[nH]ccc12)c1ccc(OC)cc1
InChIInChI=1S/C28H24FN5O/c1-17(2)22-16-33-25(27-23(29)5-4-12-30-27)15-21(22)26(18-6-8-19(35-3)9-7-18)34-24-11-14-32-28-20(24)10-13-31-28/h4-16,26H,1H2,2-3H3,(H2,31,32,34)
InChIKeyAYJSEJLYKLSUDM-UHFFFAOYSA-N
XLogP6.40
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 118211567) is N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is C=C(C)c1cnc(-c2ncccc2F)cc1C(Nc1ccnc2[nH]ccc12)c1ccc(OC)cc1.
What is the InChIKey of N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is AYJSEJLYKLSUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O/c1-17(2)22-16-33-25(27-23(29)5-4-12-30-27)15-21(22)26(18-6-8-19(35-3)9-7-18)34-24-11-14-32-28-20(24)10-13-31-28/h4-16,26H,1H2,2-3H3,(H2,31,32,34).
What are the key properties of N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 465.53 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-fluoro-2-pyridinyl)-5-prop-1-en-2-yl-4-pyridinyl]-(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 118211567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).