5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide

C24H21Cl2FN4O3 — CID 59585483

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H21Cl2FN4O3/c1-31(2)23(28)13-4-6-16(19(27)8-13)20(32)11-17-18(9-15(26)10-21(17)34-3)24(33)30-22-7-5-14(25)12-29-22/h4-10,12,28H,11H2,1-3H3,(H,29,30,33)/b28-23-
InChIKeyYTCDFVIMHRXFQO-NFFVHWSESA-N
MW503.36 g/mol
LogP5.10
Rot. Bonds7

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide (PubChem CID 59585483) has the molecular formula C24H21Cl2FN4O3 and a molecular weight of 503.36 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide
PubChem CID59585483
Molecular FormulaC24H21Cl2FN4O3
Molecular Weight503.36 g/mol
Exact Mass502.10
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C24H21Cl2FN4O3/c1-31(2)23(28)13-4-6-16(19(27)8-13)20(32)11-17-18(9-15(26)10-21(17)34-3)24(33)30-22-7-5-14(25)12-29-22/h4-10,12,28H,11H2,1-3H3,(H,29,30,33)/b28-23-
InChIKeyYTCDFVIMHRXFQO-NFFVHWSESA-N
XLogP5.10
TPSA95.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.36
LogP ≤ 55.10
H-Bond Donors ≤ 52
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

Betrixaban
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide (CID 59585483) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide?
The InChIKey is YTCDFVIMHRXFQO-NFFVHWSESA-N. The full InChI is InChI=1S/C24H21Cl2FN4O3/c1-31(2)23(28)13-4-6-16(19(27)8-13)20(32)11-17-18(9-15(26)10-21(17)34-3)24(33)30-22-7-5-14(25)12-29-22/h4-10,12,28H,11H2,1-3H3,(H,29,30,33)/b28-23-.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide has a molecular weight of 503.36 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxybenzamide is sourced from PubChem (CID 59585483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).