(3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C21H13F2N5OS — CID 89103779

IUPAC(3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(-c5ccn[nH]5)s4)cc23)c1F
InChIInChI=1S/C21H13F2N5OS/c22-13-1-2-14(24)19(23)18(13)20(29)12-9-26-21-11(12)7-10(8-25-21)16-3-4-17(30-16)15-5-6-27-28-15/h1-9H,24H2,(H,25,26)(H,27,28)
InChIKeyYPGVRVSSIUTAJF-UHFFFAOYSA-N
MW421.43 g/mol
LogP4.77
Rot. Bonds4

About (3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

(3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 89103779) has the molecular formula C21H13F2N5OS and a molecular weight of 421.43 g/mol. Its IUPAC name is (3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID89103779
Molecular FormulaC21H13F2N5OS
Molecular Weight421.43 g/mol
Exact Mass421.08
IUPAC Name(3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESNc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(-c5ccn[nH]5)s4)cc23)c1F
InChIInChI=1S/C21H13F2N5OS/c22-13-1-2-14(24)19(23)18(13)20(29)12-9-26-21-11(12)7-10(8-25-21)16-3-4-17(30-16)15-5-6-27-28-15/h1-9H,24H2,(H,25,26)(H,27,28)
InChIKeyYPGVRVSSIUTAJF-UHFFFAOYSA-N
XLogP4.77
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.77
H-Bond Donors ≤ 53
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 (3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of (3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 89103779) is (3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for (3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for (3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(-c5ccn[nH]5)s4)cc23)c1F.
What is the InChIKey of (3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is YPGVRVSSIUTAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N5OS/c22-13-1-2-14(24)19(23)18(13)20(29)12-9-26-21-11(12)7-10(8-25-21)16-3-4-17(30-16)15-5-6-27-28-15/h1-9H,24H2,(H,25,26)(H,27,28).
What are the key properties of (3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
(3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 421.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,6-difluorophenyl)-[5-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 89103779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).