[3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid

C23H20BrClN4O4 — CID 129080808

IUPAC[3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2cc(C(=O)c3ccc(Cl)cn3)ccn2)c(NC(=O)CCCCBr)c1
InChIInChI=1S/C23H20BrClN4O4/c24-9-2-1-3-21(30)29-20-12-16(28-23(32)33)5-6-17(20)19-11-14(8-10-26-19)22(31)18-7-4-15(25)13-27-18/h4-8,10-13,28H,1-3,9H2,(H,29,30)(H,32,33)
InChIKeyGRCSWXUHETZGFH-UHFFFAOYSA-N
MW531.79 g/mol
LogP5.62
Rot. Bonds9

About [3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid

[3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid (PubChem CID 129080808) has the molecular formula C23H20BrClN4O4 and a molecular weight of 531.79 g/mol. Its IUPAC name is [3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid
PubChem CID129080808
Molecular FormulaC23H20BrClN4O4
Molecular Weight531.79 g/mol
Exact Mass530.04
IUPAC Name[3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(-c2cc(C(=O)c3ccc(Cl)cn3)ccn2)c(NC(=O)CCCCBr)c1
InChIInChI=1S/C23H20BrClN4O4/c24-9-2-1-3-21(30)29-20-12-16(28-23(32)33)5-6-17(20)19-11-14(8-10-26-19)22(31)18-7-4-15(25)13-27-18/h4-8,10-13,28H,1-3,9H2,(H,29,30)(H,32,33)
InChIKeyGRCSWXUHETZGFH-UHFFFAOYSA-N
XLogP5.62
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid?
The IUPAC name of [3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid (CID 129080808) is [3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid.
What is the SMILES notation for [3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid?
The canonical SMILES for [3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2cc(C(=O)c3ccc(Cl)cn3)ccn2)c(NC(=O)CCCCBr)c1.
What is the InChIKey of [3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid?
The InChIKey is GRCSWXUHETZGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClN4O4/c24-9-2-1-3-21(30)29-20-12-16(28-23(32)33)5-6-17(20)19-11-14(8-10-26-19)22(31)18-7-4-15(25)13-27-18/h4-8,10-13,28H,1-3,9H2,(H,29,30)(H,32,33).
What are the key properties of [3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid?
[3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid has a molecular weight of 531.79 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromopentanoylamino)-4-[4-(5-chloropyridine-2-carbonyl)-2-pyridinyl]phenyl]carbamic acid is sourced from PubChem (CID 129080808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).