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

C25H24ClFN4O3 — CID 147432116

IUPACN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C25H24ClFN4O3/c1-14-9-19(25(33)30-23-8-6-16(26)13-29-23)18(22(10-14)34-4)12-21(32)17-7-5-15(11-20(17)27)24(28)31(2)3/h5-11,13,28H,12H2,1-4H3,(H,29,30,33)/b28-24-
InChIKeyDUNWQQPIBVVBFT-COOPMVRXSA-N
MW482.94 g/mol
LogP4.76
Rot. Bonds7

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

N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide (PubChem CID 147432116) has the molecular formula C25H24ClFN4O3 and a molecular weight of 482.94 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide
PubChem CID147432116
Molecular FormulaC25H24ClFN4O3
Molecular Weight482.94 g/mol
Exact Mass482.15
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C25H24ClFN4O3/c1-14-9-19(25(33)30-23-8-6-16(26)13-29-23)18(22(10-14)34-4)12-21(32)17-7-5-15(11-20(17)27)24(28)31(2)3/h5-11,13,28H,12H2,1-4H3,(H,29,30,33)/b28-24-
InChIKeyDUNWQQPIBVVBFT-COOPMVRXSA-N
XLogP4.76
TPSA95.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide (CID 147432116) is N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide is [H]/N=C(/c1ccc(C(=O)Cc2c(OC)cc(C)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide?
The InChIKey is DUNWQQPIBVVBFT-COOPMVRXSA-N. The full InChI is InChI=1S/C25H24ClFN4O3/c1-14-9-19(25(33)30-23-8-6-16(26)13-29-23)18(22(10-14)34-4)12-21(32)17-7-5-15(11-20(17)27)24(28)31(2)3/h5-11,13,28H,12H2,1-4H3,(H,29,30,33)/b28-24-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide has a molecular weight of 482.94 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-3-methoxy-5-methylbenzamide is sourced from PubChem (CID 147432116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).