2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane

C27H27ClN4O5 — CID 159357476

IUPAC2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane
SMILESC.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2C(=O)Cc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C26H23ClN4O5.CH4/c27-18-6-7-19(29-14-18)12-23(32)21-13-20(36-15-24(33)34)8-9-22(21)30-26(35)17-4-2-16(3-5-17)25(28)31-10-1-11-31;/h2-9,13-14,28H,1,10-12,15H2,(H,30,35)(H,33,34);1H4/b28-25-;
InChIKeyLICLCSIZWWKUSC-WLNXZIBISA-N
MW522.99 g/mol
LogP4.54
Rot. Bonds9

About 2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane

2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane (PubChem CID 159357476) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is 2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane.

Molecular Properties

Compound Name2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane
PubChem CID159357476
Molecular FormulaC27H27ClN4O5
Molecular Weight522.99 g/mol
Exact Mass522.17
IUPAC Name2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane
SMILESC.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2C(=O)Cc2ccc(Cl)cn2)cc1)N1CCC1
InChIInChI=1S/C26H23ClN4O5.CH4/c27-18-6-7-19(29-14-18)12-23(32)21-13-20(36-15-24(33)34)8-9-22(21)30-26(35)17-4-2-16(3-5-17)25(28)31-10-1-11-31;/h2-9,13-14,28H,1,10-12,15H2,(H,30,35)(H,33,34);1H4/b28-25-;
InChIKeyLICLCSIZWWKUSC-WLNXZIBISA-N
XLogP4.54
TPSA132.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid;methane
CID 160892643
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565
2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727661
N-(5-chloro-2-pyridinyl)-5-fluoro-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 10183390
N-(5-chloro-2-pyridinyl)-5-methyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 18728187
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-(pyrrolidine-1-carboximidoyl)phenyl]methylamino]benzamide
CID 18728185
ethyl 2-[3-[2-(5-chloro-2-pyridinyl)acetyl]-4-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]phenoxy]acetate
CID 147557628
2-[[4-(aziridine-1-carboximidoyl)benzoyl]amino]-N-(4-chlorophenyl)-5-methoxybenzamide
CID 18727649
4-(azetidine-1-carboximidoyl)-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 18727742
5-chloro-N-(5-methyl-2-pyridinyl)-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020840
2-[2-[4-(azetidine-1-carboximidoyl)phenyl]-2-oxoethyl]-5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxybenzamide
CID 157462733
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(piperidine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
CID 161013307

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane?
The IUPAC name of 2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane (CID 159357476) is 2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane.
What is the SMILES notation for 2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane?
The canonical SMILES for 2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane is C.[H]/N=C(/c1ccc(C(=O)Nc2ccc(OCC(=O)O)cc2C(=O)Cc2ccc(Cl)cn2)cc1)N1CCC1.
What is the InChIKey of 2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane?
The InChIKey is LICLCSIZWWKUSC-WLNXZIBISA-N. The full InChI is InChI=1S/C26H23ClN4O5.CH4/c27-18-6-7-19(29-14-18)12-23(32)21-13-20(36-15-24(33)34)8-9-22(21)30-26(35)17-4-2-16(3-5-17)25(28)31-10-1-11-31;/h2-9,13-14,28H,1,10-12,15H2,(H,30,35)(H,33,34);1H4/b28-25-;.
What are the key properties of 2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane?
2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane has a molecular weight of 522.99 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(azetidine-1-carboximidoyl)benzoyl]amino]-3-[2-(5-chloro-2-pyridinyl)acetyl]phenoxy]acetic acid;methane is sourced from PubChem (CID 159357476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).