N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

C20H21FN4O3S — CID 154633549

IUPACN-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESO=CN(c1cc(-c2ccc(NS(=O)(=O)CCCF)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C20H21FN4O3S/c21-9-1-11-29(27,28)24-15-4-2-14(3-5-15)18-12-19(25(13-26)16-6-7-16)23-20-17(18)8-10-22-20/h2-5,8,10,12-13,16,24H,1,6-7,9,11H2,(H,22,23)
InChIKeyMZSQTKGOBCEBOF-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.46
Rot. Bonds9

About N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide

N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (PubChem CID 154633549) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
PubChem CID154633549
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC NameN-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
SMILESO=CN(c1cc(-c2ccc(NS(=O)(=O)CCCF)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C20H21FN4O3S/c21-9-1-11-29(27,28)24-15-4-2-14(3-5-15)18-12-19(25(13-26)16-6-7-16)23-20-17(18)8-10-22-20/h2-5,8,10,12-13,16,24H,1,6-7,9,11H2,(H,22,23)
InChIKeyMZSQTKGOBCEBOF-UHFFFAOYSA-N
XLogP3.46
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The IUPAC name of N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide (CID 154633549) is N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide.
What is the SMILES notation for N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The canonical SMILES for N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is O=CN(c1cc(-c2ccc(NS(=O)(=O)CCCF)cc2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
The InChIKey is MZSQTKGOBCEBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c21-9-1-11-29(27,28)24-15-4-2-14(3-5-15)18-12-19(25(13-26)16-6-7-16)23-20-17(18)8-10-22-20/h2-5,8,10,12-13,16,24H,1,6-7,9,11H2,(H,22,23).
What are the key properties of N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide?
N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide has a molecular weight of 416.48 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide is sourced from PubChem (CID 154633549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).