N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

C23H21F2N5O3S — CID 58095340

IUPACN-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3nc(Nc4ccccc4)[nH]c3c2)c1F
InChIInChI=1S/C23H21F2N5O3S/c1-2-10-34(32,33)30-17-9-8-16(24)20(21(17)25)19(31)12-14-11-18-22(26-13-14)29-23(28-18)27-15-6-4-3-5-7-15/h3-9,11,13,30H,2,10,12H2,1H3,(H2,26,27,28,29)
InChIKeyBMGWAWZWODQWFW-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.56
Rot. Bonds9

About N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide

N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 58095340) has the molecular formula C23H21F2N5O3S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
PubChem CID58095340
Molecular FormulaC23H21F2N5O3S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC NameN-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3nc(Nc4ccccc4)[nH]c3c2)c1F
InChIInChI=1S/C23H21F2N5O3S/c1-2-10-34(32,33)30-17-9-8-16(24)20(21(17)25)19(31)12-14-11-18-22(26-13-14)29-23(28-18)27-15-6-4-3-5-7-15/h3-9,11,13,30H,2,10,12H2,1H3,(H2,26,27,28,29)
InChIKeyBMGWAWZWODQWFW-UHFFFAOYSA-N
XLogP4.56
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 58095340) is N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3nc(Nc4ccccc4)[nH]c3c2)c1F.
What is the InChIKey of N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
The InChIKey is BMGWAWZWODQWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3S/c1-2-10-34(32,33)30-17-9-8-16(24)20(21(17)25)19(31)12-14-11-18-22(26-13-14)29-23(28-18)27-15-6-4-3-5-7-15/h3-9,11,13,30H,2,10,12H2,1H3,(H2,26,27,28,29).
What are the key properties of N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide?
N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 485.52 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-anilino-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 58095340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).