methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate

C24H23BrClN5O4 — CID 175146065

IUPACmethyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cn3)ccn2)c(NC(=O)CCCCBr)c1
InChIInChI=1S/C24H23BrClN5O4/c1-35-24(34)29-17-6-7-18(20(13-17)30-22(32)4-2-3-10-25)19-12-15(9-11-27-19)23(33)31-21-8-5-16(26)14-28-21/h5-9,11-14H,2-4,10H2,1H3,(H,29,34)(H,30,32)(H,28,31,33)
InChIKeyPBVNCUBVIXVUNU-UHFFFAOYSA-N
MW560.84 g/mol
LogP5.73
Rot. Bonds9

About methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate

methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate (PubChem CID 175146065) has the molecular formula C24H23BrClN5O4 and a molecular weight of 560.84 g/mol. Its IUPAC name is methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate
PubChem CID175146065
Molecular FormulaC24H23BrClN5O4
Molecular Weight560.84 g/mol
Exact Mass559.06
IUPAC Namemethyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cn3)ccn2)c(NC(=O)CCCCBr)c1
InChIInChI=1S/C24H23BrClN5O4/c1-35-24(34)29-17-6-7-18(20(13-17)30-22(32)4-2-3-10-25)19-12-15(9-11-27-19)23(33)31-21-8-5-16(26)14-28-21/h5-9,11-14H,2-4,10H2,1H3,(H,29,34)(H,30,32)(H,28,31,33)
InChIKeyPBVNCUBVIXVUNU-UHFFFAOYSA-N
XLogP5.73
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.84
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate with MolForge

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Related Compounds

methyl N-[3-amino-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate
CID 175147104
[5-[2-[3-(5-chloropyridine-2-carbonyl)phenyl]-5-(methoxycarbonylamino)anilino]-5-oxopentyl]-triphenylphosphanium bromide
CID 129080816
5-bromo-N-(2-chloro-4-pyridinyl)pentanamide
CID 107910446
3-acetamido-N-(5-chloro-2-pyridinyl)benzamide
CID 13177093
methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
CID 107907432
methyl N-[3-amino-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]pyrazol-1-yl]phenyl]carbamate
CID 175358972
5-bromo-N-(5-chloro-2-methoxyphenyl)pentanamide
CID 103601683
3-benzamido-N-(5-chloro-2-pyridinyl)benzamide
CID 3929829
N-(5-chloro-2-pyridinyl)-4-(propanoylamino)benzamide
CID 2988082
N-(5-chloro-2-pyridinyl)-4-(4-methoxyphenoxy)butanamide
CID 34134941
N-(5-chloro-2-pyridinyl)-3-methoxy-4-methylbenzamide
CID 47122719
methyl N-[6-[(4-chlorophenyl)methylamino]-3-pyridinyl]carbamate
CID 113012316

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate (CID 175146065) is methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cn3)ccn2)c(NC(=O)CCCCBr)c1.
What is the InChIKey of methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate?
The InChIKey is PBVNCUBVIXVUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN5O4/c1-35-24(34)29-17-6-7-18(20(13-17)30-22(32)4-2-3-10-25)19-12-15(9-11-27-19)23(33)31-21-8-5-16(26)14-28-21/h5-9,11-14H,2-4,10H2,1H3,(H,29,34)(H,30,32)(H,28,31,33).
What are the key properties of methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate?
methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate has a molecular weight of 560.84 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(5-bromopentanoylamino)-4-[4-[(5-chloro-2-pyridinyl)carbamoyl]-2-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 175146065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).