N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide

C27H31FN4O4 — CID 5201137

IUPACN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)CCN(Cc2ccc(F)cc2)C(=O)c2cnc(C)cn2)cc1OC
InChIInChI=1S/C27H31FN4O4/c1-19-16-30-23(17-29-19)27(34)32(18-21-5-8-22(28)9-6-21)14-12-26(33)31(2)13-11-20-7-10-24(35-3)25(15-20)36-4/h5-10,15-17H,11-14,18H2,1-4H3
InChIKeyAGCZHFLPXHGTFE-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.67
Rot. Bonds11

About N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide

N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 5201137) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide
PubChem CID5201137
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC NameN-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)CCN(Cc2ccc(F)cc2)C(=O)c2cnc(C)cn2)cc1OC
InChIInChI=1S/C27H31FN4O4/c1-19-16-30-23(17-29-19)27(34)32(18-21-5-8-22(28)9-6-21)14-12-26(33)31(2)13-11-20-7-10-24(35-3)25(15-20)36-4/h5-10,15-17H,11-14,18H2,1-4H3
InChIKeyAGCZHFLPXHGTFE-UHFFFAOYSA-N
XLogP3.67
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide (CID 5201137) is N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide is COc1ccc(CCN(C)C(=O)CCN(Cc2ccc(F)cc2)C(=O)c2cnc(C)cn2)cc1OC.
What is the InChIKey of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is AGCZHFLPXHGTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-19-16-30-23(17-29-19)27(34)32(18-21-5-8-22(28)9-6-21)14-12-26(33)31(2)13-11-20-7-10-24(35-3)25(15-20)36-4/h5-10,15-17H,11-14,18H2,1-4H3.
What are the key properties of N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide?
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 5201137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).