N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide

C20H16ClFN6O3 — CID 85472191

IUPACN-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide
SMILESNCCC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C20H16ClFN6O3/c21-13-2-1-10(26-20(30)15-3-4-16(22)31-15)7-12(13)18-27-14-8-11(9-24-19(14)28-18)25-17(29)5-6-23/h1-4,7-9H,5-6,23H2,(H,25,29)(H,26,30)(H,24,27,28)
InChIKeyRTDONCHQYCHSLH-UHFFFAOYSA-N
MW442.84 g/mol
LogP3.55
Rot. Bonds6

About N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide

N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide (PubChem CID 85472191) has the molecular formula C20H16ClFN6O3 and a molecular weight of 442.84 g/mol. Its IUPAC name is N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide
PubChem CID85472191
Molecular FormulaC20H16ClFN6O3
Molecular Weight442.84 g/mol
Exact Mass442.10
IUPAC NameN-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide
SMILESNCCC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C20H16ClFN6O3/c21-13-2-1-10(26-20(30)15-3-4-16(22)31-15)7-12(13)18-27-14-8-11(9-24-19(14)28-18)25-17(29)5-6-23/h1-4,7-9H,5-6,23H2,(H,25,29)(H,26,30)(H,24,27,28)
InChIKeyRTDONCHQYCHSLH-UHFFFAOYSA-N
XLogP3.55
TPSA138.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.84
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide?
The IUPAC name of N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide (CID 85472191) is N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide.
What is the SMILES notation for N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide?
The canonical SMILES for N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide is NCCC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1.
What is the InChIKey of N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide?
The InChIKey is RTDONCHQYCHSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6O3/c21-13-2-1-10(26-20(30)15-3-4-16(22)31-15)7-12(13)18-27-14-8-11(9-24-19(14)28-18)25-17(29)5-6-23/h1-4,7-9H,5-6,23H2,(H,25,29)(H,26,30)(H,24,27,28).
What are the key properties of N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide?
N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide has a molecular weight of 442.84 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide is sourced from PubChem (CID 85472191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).