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

C20H18ClFN6O2 — CID 85472187

IUPACN-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide
SMILESNCCCNc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C20H18ClFN6O2/c21-14-3-2-11(26-20(29)16-4-5-17(22)30-16)8-13(14)18-27-15-9-12(24-7-1-6-23)10-25-19(15)28-18/h2-5,8-10,24H,1,6-7,23H2,(H,26,29)(H,25,27,28)
InChIKeyUKPBAFBEOUVWHG-UHFFFAOYSA-N
MW428.86 g/mol
LogP4.02
Rot. Bonds7

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

N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide (PubChem CID 85472187) has the molecular formula C20H18ClFN6O2 and a molecular weight of 428.86 g/mol. Its IUPAC name is N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide
PubChem CID85472187
Molecular FormulaC20H18ClFN6O2
Molecular Weight428.86 g/mol
Exact Mass428.12
IUPAC NameN-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide
SMILESNCCCNc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C20H18ClFN6O2/c21-14-3-2-11(26-20(29)16-4-5-17(22)30-16)8-13(14)18-27-15-9-12(24-7-1-6-23)10-25-19(15)28-18/h2-5,8-10,24H,1,6-7,23H2,(H,26,29)(H,25,27,28)
InChIKeyUKPBAFBEOUVWHG-UHFFFAOYSA-N
XLogP4.02
TPSA121.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide?
The IUPAC name of N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide (CID 85472187) is N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide.
What is the SMILES notation for N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide?
The canonical SMILES for N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide is NCCCNc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1.
What is the InChIKey of N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide?
The InChIKey is UKPBAFBEOUVWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O2/c21-14-3-2-11(26-20(29)16-4-5-17(22)30-16)8-13(14)18-27-15-9-12(24-7-1-6-23)10-25-19(15)28-18/h2-5,8-10,24H,1,6-7,23H2,(H,26,29)(H,25,27,28).
What are the key properties of N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide?
N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide has a molecular weight of 428.86 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide is sourced from PubChem (CID 85472187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).