[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C27H28FN5O2 — CID 25062900

IUPAC[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N)c(C(=O)N4CCC(N(C)C)C4)c3)cc12
InChIInChI=1S/C27H28FN5O2/c1-32(2)18-8-9-33(15-18)27(34)21-10-16(12-23(28)25(21)29)17-11-20-22(14-31-26(20)30-13-17)19-6-4-5-7-24(19)35-3/h4-7,10-14,18H,8-9,15,29H2,1-3H3,(H,30,31)
InChIKeyFUPDFAFHPHFHGG-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.40
Rot. Bonds5

About [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 25062900) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID25062900
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC Name[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N)c(C(=O)N4CCC(N(C)C)C4)c3)cc12
InChIInChI=1S/C27H28FN5O2/c1-32(2)18-8-9-33(15-18)27(34)21-10-16(12-23(28)25(21)29)17-11-20-22(14-31-26(20)30-13-17)19-6-4-5-7-24(19)35-3/h4-7,10-14,18H,8-9,15,29H2,1-3H3,(H,30,31)
InChIKeyFUPDFAFHPHFHGG-UHFFFAOYSA-N
XLogP4.40
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 25062900) is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)c(N)c(C(=O)N4CCC(N(C)C)C4)c3)cc12.
What is the InChIKey of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is FUPDFAFHPHFHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-32(2)18-8-9-33(15-18)27(34)21-10-16(12-23(28)25(21)29)17-11-20-22(14-31-26(20)30-13-17)19-6-4-5-7-24(19)35-3/h4-7,10-14,18H,8-9,15,29H2,1-3H3,(H,30,31).
What are the key properties of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 473.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 25062900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).