N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide

C26H28FN5O3S — CID 70825740

IUPACN-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccc4N)cc3n2C2CCC2)cc1F
InChIInChI=1S/C26H28FN5O3S/c1-2-13-36(33,34)31-22-11-8-16(14-20(22)27)25-24(29)19-10-9-18(35-26-21(28)7-4-12-30-26)15-23(19)32(25)17-5-3-6-17/h4,7-12,14-15,17,31H,2-3,5-6,13,28-29H2,1H3
InChIKeyJVPHHXKOFNCFMM-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.68
Rot. Bonds8

About N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 70825740) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID70825740
Molecular FormulaC26H28FN5O3S
Molecular Weight509.61 g/mol
Exact Mass509.19
IUPAC NameN-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccc4N)cc3n2C2CCC2)cc1F
InChIInChI=1S/C26H28FN5O3S/c1-2-13-36(33,34)31-22-11-8-16(14-20(22)27)25-24(29)19-10-9-18(35-26-21(28)7-4-12-30-26)15-23(19)32(25)17-5-3-6-17/h4,7-12,14-15,17,31H,2-3,5-6,13,28-29H2,1H3
InChIKeyJVPHHXKOFNCFMM-UHFFFAOYSA-N
XLogP5.68
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 70825740) is N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccc4N)cc3n2C2CCC2)cc1F.
What is the InChIKey of N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is JVPHHXKOFNCFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-2-13-36(33,34)31-22-11-8-16(14-20(22)27)25-24(29)19-10-9-18(35-26-21(28)7-4-12-30-26)15-23(19)32(25)17-5-3-6-17/h4,7-12,14-15,17,31H,2-3,5-6,13,28-29H2,1H3.
What are the key properties of N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 509.61 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-6-[(3-amino-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 70825740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).