4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide

C20H19Br2ClN4O2 — CID 155513852

IUPAC4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide
SMILESCn1ncc(Br)c1-c1oc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C20H19Br2ClN4O2/c1-27-18(15(22)9-25-27)19-14(21)8-17(29-19)20(28)26-16-10-24-7-6-13(16)11-2-4-12(23)5-3-11/h2-5,8-9,13,16,24H,6-7,10H2,1H3,(H,26,28)/t13-,16+/m0/s1
InChIKeyQDSUDHMTNKWLSZ-XJKSGUPXSA-N
MW542.66 g/mol
LogP4.73
Rot. Bonds4

About 4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide

4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide (PubChem CID 155513852) has the molecular formula C20H19Br2ClN4O2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide
PubChem CID155513852
Molecular FormulaC20H19Br2ClN4O2
Molecular Weight542.66 g/mol
Exact Mass539.96
IUPAC Name4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide
SMILESCn1ncc(Br)c1-c1oc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C20H19Br2ClN4O2/c1-27-18(15(22)9-25-27)19-14(21)8-17(29-19)20(28)26-16-10-24-7-6-13(16)11-2-4-12(23)5-3-11/h2-5,8-9,13,16,24H,6-7,10H2,1H3,(H,26,28)/t13-,16+/m0/s1
InChIKeyQDSUDHMTNKWLSZ-XJKSGUPXSA-N
XLogP4.73
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide?
The IUPAC name of 4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide (CID 155513852) is 4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide.
What is the SMILES notation for 4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide?
The canonical SMILES for 4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide is Cn1ncc(Br)c1-c1oc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1Br.
What is the InChIKey of 4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide?
The InChIKey is QDSUDHMTNKWLSZ-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H19Br2ClN4O2/c1-27-18(15(22)9-25-27)19-14(21)8-17(29-19)20(28)26-16-10-24-7-6-13(16)11-2-4-12(23)5-3-11/h2-5,8-9,13,16,24H,6-7,10H2,1H3,(H,26,28)/t13-,16+/m0/s1.
What are the key properties of 4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide?
4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 155513852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).