N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide

C25H31BrN4O2 — CID 53079843

IUPACN-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide
SMILESCc1cc(Nc2nc(C(=O)NCCC(C)N3CCCCCC3)cc3occc23)ccc1Br
InChIInChI=1S/C25H31BrN4O2/c1-17-15-19(7-8-21(17)26)28-24-20-10-14-32-23(20)16-22(29-24)25(31)27-11-9-18(2)30-12-5-3-4-6-13-30/h7-8,10,14-16,18H,3-6,9,11-13H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyZAHQVVODCGQLGH-UHFFFAOYSA-N
MW499.45 g/mol
LogP6.03
Rot. Bonds7

About N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide

N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide (PubChem CID 53079843) has the molecular formula C25H31BrN4O2 and a molecular weight of 499.45 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide
PubChem CID53079843
Molecular FormulaC25H31BrN4O2
Molecular Weight499.45 g/mol
Exact Mass498.16
IUPAC NameN-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide
SMILESCc1cc(Nc2nc(C(=O)NCCC(C)N3CCCCCC3)cc3occc23)ccc1Br
InChIInChI=1S/C25H31BrN4O2/c1-17-15-19(7-8-21(17)26)28-24-20-10-14-32-23(20)16-22(29-24)25(31)27-11-9-18(2)30-12-5-3-4-6-13-30/h7-8,10,14-16,18H,3-6,9,11-13H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyZAHQVVODCGQLGH-UHFFFAOYSA-N
XLogP6.03
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-4-methylanilino)-N-(3-piperidin-1-ylpropyl)furo[3,2-c]pyridine-6-carboxamide
CID 53079749
4-(4-chloroanilino)-N-(3-methylbutyl)furo[3,2-c]pyridine-6-carboxamide
CID 53079613
4-(4-bromo-3-methylanilino)-N-(furan-2-ylmethyl)-N-methylfuro[3,2-c]pyridine-6-carboxamide
CID 53079837
4-(3-chloro-4-methylanilino)-N-(3-ethoxypropyl)furo[3,2-c]pyridine-6-carboxamide
CID 53079738
2-(4-acetamidophenyl)-N-[(3R)-3-pyrrolidin-1-ylbutyl]quinoline-4-carboxamide
CID 92728412
N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950980
[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]-piperidin-1-ylmethanone
CID 53132213
azepan-1-yl-[4-(4-bromo-3-methylanilino)-7-methyl-1,8-naphthyridin-3-yl]methanone;hydrochloride
CID 146063835
[2-(4-bromo-3-methylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321881
[2-(4-bromo-3-methylanilino)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166192
N-[(3R)-3-(azepan-1-yl)butyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 95082723
[5-(4-bromo-3-methylanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181936

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide (CID 53079843) is N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide is Cc1cc(Nc2nc(C(=O)NCCC(C)N3CCCCCC3)cc3occc23)ccc1Br.
What is the InChIKey of N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide?
The InChIKey is ZAHQVVODCGQLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O2/c1-17-15-19(7-8-21(17)26)28-24-20-10-14-32-23(20)16-22(29-24)25(31)27-11-9-18(2)30-12-5-3-4-6-13-30/h7-8,10,14-16,18H,3-6,9,11-13H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide?
N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide has a molecular weight of 499.45 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)butyl]-4-(4-bromo-3-methylanilino)furo[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 53079843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).