N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

C25H23BrClN5O3 — CID 18728074

IUPACN-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1
InChIInChI=1S/C25H23BrClN5O3/c1-35-20-13-18(27)12-19(25(34)30-21-9-8-17(26)14-29-21)22(20)31-24(33)16-6-4-15(5-7-16)23(28)32-10-2-3-11-32/h4-9,12-14,28H,2-3,10-11H2,1H3,(H,31,33)(H,29,30,34)/b28-23-
InChIKeyWNZBPTSOUJHZCO-NFFVHWSESA-N
MW556.85 g/mol
LogP5.43
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide

N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (PubChem CID 18728074) has the molecular formula C25H23BrClN5O3 and a molecular weight of 556.85 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
PubChem CID18728074
Molecular FormulaC25H23BrClN5O3
Molecular Weight556.85 g/mol
Exact Mass555.07
IUPAC NameN-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1
InChIInChI=1S/C25H23BrClN5O3/c1-35-20-13-18(27)12-19(25(34)30-21-9-8-17(26)14-29-21)22(20)31-24(33)16-6-4-15(5-7-16)23(28)32-10-2-3-11-32/h4-9,12-14,28H,2-3,10-11H2,1H3,(H,31,33)(H,29,30,34)/b28-23-
InChIKeyWNZBPTSOUJHZCO-NFFVHWSESA-N
XLogP5.43
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.85
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727661
5-chloro-N-(4-ethynylphenyl)-3-methoxy-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020874
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 59020758
2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
CID 157462733
1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid
CID 10281147
N-(5-bromo-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10279176
N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-bromo-2-pyridinyl)-5-chloro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 162069511
5-chloro-N-(5-chloro-2-pyridinyl)-3-morpholin-4-yl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18727887
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[2-fluoro-4-(piperidine-1-carboximidoyl)benzoyl]amino]-3-methylbenzamide
CID 59089751
3-ethoxy-5-methyl-N-(5-methyl-2-pyridinyl)-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 70670924
1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]-3-fluorobenzenecarboximidoyl]piperidine-4-carboxamide
CID 59020883
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide (CID 18728074) is N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCCC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
The InChIKey is WNZBPTSOUJHZCO-NFFVHWSESA-N. The full InChI is InChI=1S/C25H23BrClN5O3/c1-35-20-13-18(27)12-19(25(34)30-21-9-8-17(26)14-29-21)22(20)31-24(33)16-6-4-15(5-7-16)23(28)32-10-2-3-11-32/h4-9,12-14,28H,2-3,10-11H2,1H3,(H,31,33)(H,29,30,34)/b28-23-.
What are the key properties of N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide?
N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide has a molecular weight of 556.85 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-5-chloro-3-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide is sourced from PubChem (CID 18728074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).